0s autopkgtest [19:25:01]: starting date and time: 2024-11-13 19:25:01+0000 0s autopkgtest [19:25:01]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [19:25:01]: host juju-7f2275-prod-proposed-migration-environment-9; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.br1d3tab/out --timeout-copy=6000 --setup-commands 'ln -s /dev/null /etc/systemd/system/bluetooth.service; printf "http_proxy=http://squid.internal:3128\nhttps_proxy=http://squid.internal:3128\nno_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com\n" >> /etc/environment' --apt-pocket=proposed=src:python3-defaults,src:python3-stdlib-extensions --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=python3-defaults/3.12.7-1 python3-stdlib-extensions/3.12.7-1' -- lxd -r lxd-armhf-10.145.243.76 lxd-armhf-10.145.243.76:autopkgtest/ubuntu/plucky/armhf 53s autopkgtest [19:25:54]: testbed dpkg architecture: armhf 55s autopkgtest [19:25:56]: testbed apt version: 2.9.8 55s autopkgtest [19:25:56]: @@@@@@@@@@@@@@@@@@@@ test bed setup 63s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 63s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 63s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [17.2 kB] 63s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [98.3 kB] 64s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [958 kB] 64s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf Packages [101 kB] 64s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf Packages [647 kB] 64s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse armhf Packages [17.2 kB] 64s Fetched 1919 kB in 1s (2116 kB/s) 64s Reading package lists... 82s tee: /proc/self/fd/2: Permission denied 105s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 105s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 105s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 105s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 106s Reading package lists... 106s Reading package lists... 106s Building dependency tree... 106s Reading state information... 107s Calculating upgrade... 108s The following NEW packages will be installed: 108s python3.13-gdbm 108s The following packages will be upgraded: 108s libgnutls30t64 libjson-glib-1.0-0 libjson-glib-1.0-common libnewt0.52 108s libpython3-stdlib libutempter0 python3 python3-gdbm python3-minimal 108s python3-newt whiptail 108s 11 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. 108s Need to get 1207 kB of archives. 108s After this operation, 124 kB of additional disk space will be used. 108s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf python3-minimal armhf 3.12.7-1 [27.4 kB] 108s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf python3 armhf 3.12.7-1 [24.0 kB] 108s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf libpython3-stdlib armhf 3.12.7-1 [10.0 kB] 108s Get:4 http://ftpmaster.internal/ubuntu plucky/main armhf libgnutls30t64 armhf 3.8.8-2ubuntu1 [955 kB] 108s Get:5 http://ftpmaster.internal/ubuntu plucky/main armhf python3-newt armhf 0.52.24-2ubuntu4 [19.7 kB] 108s Get:6 http://ftpmaster.internal/ubuntu plucky/main armhf libnewt0.52 armhf 0.52.24-2ubuntu4 [39.2 kB] 108s Get:7 http://ftpmaster.internal/ubuntu plucky/main armhf whiptail armhf 0.52.24-2ubuntu4 [17.2 kB] 108s Get:8 http://ftpmaster.internal/ubuntu plucky/main armhf python3.13-gdbm armhf 3.13.0-2 [29.5 kB] 108s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf python3-gdbm armhf 3.12.7-1 [8642 B] 108s Get:10 http://ftpmaster.internal/ubuntu plucky/main armhf libjson-glib-1.0-common all 1.10.0+ds-3 [5586 B] 108s Get:11 http://ftpmaster.internal/ubuntu plucky/main armhf libjson-glib-1.0-0 armhf 1.10.0+ds-3 [61.7 kB] 108s Get:12 http://ftpmaster.internal/ubuntu plucky/main armhf libutempter0 armhf 1.2.1-4 [9062 B] 109s Fetched 1207 kB in 1s (1979 kB/s) 109s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 59559 files and directories currently installed.) 109s Preparing to unpack .../python3-minimal_3.12.7-1_armhf.deb ... 109s Unpacking python3-minimal (3.12.7-1) over (3.12.6-0ubuntu1) ... 109s Setting up python3-minimal (3.12.7-1) ... 109s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 59559 files and directories currently installed.) 109s Preparing to unpack .../python3_3.12.7-1_armhf.deb ... 109s Unpacking python3 (3.12.7-1) over (3.12.6-0ubuntu1) ... 109s Preparing to unpack .../libpython3-stdlib_3.12.7-1_armhf.deb ... 109s Unpacking libpython3-stdlib:armhf (3.12.7-1) over (3.12.6-0ubuntu1) ... 109s Preparing to unpack .../libgnutls30t64_3.8.8-2ubuntu1_armhf.deb ... 109s Unpacking libgnutls30t64:armhf (3.8.8-2ubuntu1) over (3.8.6-2ubuntu1) ... 109s Setting up libgnutls30t64:armhf (3.8.8-2ubuntu1) ... 109s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 59559 files and directories currently installed.) 109s Preparing to unpack .../0-python3-newt_0.52.24-2ubuntu4_armhf.deb ... 109s Unpacking python3-newt:armhf (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 109s Preparing to unpack .../1-libnewt0.52_0.52.24-2ubuntu4_armhf.deb ... 109s Unpacking libnewt0.52:armhf (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 109s Preparing to unpack .../2-whiptail_0.52.24-2ubuntu4_armhf.deb ... 109s Unpacking whiptail (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 109s Selecting previously unselected package python3.13-gdbm. 109s Preparing to unpack .../3-python3.13-gdbm_3.13.0-2_armhf.deb ... 109s Unpacking python3.13-gdbm (3.13.0-2) ... 109s Preparing to unpack .../4-python3-gdbm_3.12.7-1_armhf.deb ... 109s Unpacking python3-gdbm:armhf (3.12.7-1) over (3.12.6-1ubuntu1) ... 109s Preparing to unpack .../5-libjson-glib-1.0-common_1.10.0+ds-3_all.deb ... 109s Unpacking libjson-glib-1.0-common (1.10.0+ds-3) over (1.10.0+ds-2) ... 109s Preparing to unpack .../6-libjson-glib-1.0-0_1.10.0+ds-3_armhf.deb ... 109s Unpacking libjson-glib-1.0-0:armhf (1.10.0+ds-3) over (1.10.0+ds-2) ... 109s Preparing to unpack .../7-libutempter0_1.2.1-4_armhf.deb ... 109s Unpacking libutempter0:armhf (1.2.1-4) over (1.2.1-3build1) ... 110s Setting up libnewt0.52:armhf (0.52.24-2ubuntu4) ... 110s Setting up libutempter0:armhf (1.2.1-4) ... 110s Setting up whiptail (0.52.24-2ubuntu4) ... 110s Setting up libjson-glib-1.0-common (1.10.0+ds-3) ... 110s Setting up python3.13-gdbm (3.13.0-2) ... 110s Setting up libpython3-stdlib:armhf (3.12.7-1) ... 110s Setting up python3 (3.12.7-1) ... 110s Setting up python3-newt:armhf (0.52.24-2ubuntu4) ... 110s Setting up libjson-glib-1.0-0:armhf (1.10.0+ds-3) ... 110s Setting up python3-gdbm:armhf (3.12.7-1) ... 110s Processing triggers for man-db (2.12.1-3) ... 111s Processing triggers for libc-bin (2.40-1ubuntu3) ... 111s Reading package lists... 111s Building dependency tree... 111s Reading state information... 112s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 114s autopkgtest [19:26:55]: rebooting testbed after setup commands that affected boot 183s autopkgtest [19:28:04]: testbed running kernel: Linux 6.8.0-48-generic #48~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Mon Oct 7 11:49:53 UTC 2 212s autopkgtest [19:28:33]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 222s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (dsc) [2151 B] 222s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (tar) [2856 kB] 222s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (diff) [16.7 kB] 223s gpgv: Signature made Fri Jun 21 06:09:02 2024 UTC 223s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 223s gpgv: issuer "merkys@debian.org" 223s gpgv: Can't check signature: No public key 223s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-3.dsc: no acceptable signature found 223s autopkgtest [19:28:44]: testing package pycifrw version 4.4.6-3 225s autopkgtest [19:28:46]: build not needed 228s autopkgtest [19:28:49]: test command1: preparing testbed 242s Reading package lists... 242s Building dependency tree... 242s Reading state information... 243s Starting pkgProblemResolver with broken count: 0 243s Starting 2 pkgProblemResolver with broken count: 0 243s Done 244s The following additional packages will be installed: 244s libblas3 libgfortran5 liblapack3 python3-numpy python3-ply python3-pycifrw 244s Suggested packages: 244s gcc gfortran python-numpy-doc python3-dev python3-pytest python-ply-doc 244s The following NEW packages will be installed: 244s autopkgtest-satdep libblas3 libgfortran5 liblapack3 python3-numpy 244s python3-ply python3-pycifrw 244s 0 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. 244s Need to get 6259 kB/6260 kB of archives. 244s After this operation, 23.5 MB of additional disk space will be used. 244s Get:1 /tmp/autopkgtest.QyEU2a/1-autopkgtest-satdep.deb autopkgtest-satdep armhf 0 [712 B] 244s Get:2 http://ftpmaster.internal/ubuntu plucky/main armhf libblas3 armhf 3.12.0-3build2 [126 kB] 244s Get:3 http://ftpmaster.internal/ubuntu plucky/main armhf libgfortran5 armhf 14.2.0-8ubuntu1 [311 kB] 244s Get:4 http://ftpmaster.internal/ubuntu plucky/main armhf liblapack3 armhf 3.12.0-3build2 [2086 kB] 244s Get:5 http://ftpmaster.internal/ubuntu plucky/main armhf python3-numpy armhf 1:1.26.4+ds-11build1 [3570 kB] 244s Get:6 http://ftpmaster.internal/ubuntu plucky/main armhf python3-ply all 3.11-7 [45.4 kB] 244s Get:7 http://ftpmaster.internal/ubuntu plucky/universe armhf python3-pycifrw armhf 4.4.6-3 [121 kB] 245s Fetched 6259 kB in 1s (8061 kB/s) 245s Selecting previously unselected package libblas3:armhf. 245s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 59567 files and directories currently installed.) 245s Preparing to unpack .../0-libblas3_3.12.0-3build2_armhf.deb ... 245s Unpacking libblas3:armhf (3.12.0-3build2) ... 245s Selecting previously unselected package libgfortran5:armhf. 245s Preparing to unpack .../1-libgfortran5_14.2.0-8ubuntu1_armhf.deb ... 245s Unpacking libgfortran5:armhf (14.2.0-8ubuntu1) ... 245s Selecting previously unselected package liblapack3:armhf. 245s Preparing to unpack .../2-liblapack3_3.12.0-3build2_armhf.deb ... 245s Unpacking liblapack3:armhf (3.12.0-3build2) ... 245s Selecting previously unselected package python3-numpy. 245s Preparing to unpack .../3-python3-numpy_1%3a1.26.4+ds-11build1_armhf.deb ... 245s Unpacking python3-numpy (1:1.26.4+ds-11build1) ... 245s Selecting previously unselected package python3-ply. 245s Preparing to unpack .../4-python3-ply_3.11-7_all.deb ... 245s Unpacking python3-ply (3.11-7) ... 245s Selecting previously unselected package python3-pycifrw. 245s Preparing to unpack .../5-python3-pycifrw_4.4.6-3_armhf.deb ... 245s Unpacking python3-pycifrw (4.4.6-3) ... 245s Selecting previously unselected package autopkgtest-satdep. 245s Preparing to unpack .../6-1-autopkgtest-satdep.deb ... 245s Unpacking autopkgtest-satdep (0) ... 245s Setting up python3-ply (3.11-7) ... 245s Setting up libblas3:armhf (3.12.0-3build2) ... 245s update-alternatives: using /usr/lib/arm-linux-gnueabihf/blas/libblas.so.3 to provide /usr/lib/arm-linux-gnueabihf/libblas.so.3 (libblas.so.3-arm-linux-gnueabihf) in auto mode 245s Setting up libgfortran5:armhf (14.2.0-8ubuntu1) ... 245s Setting up liblapack3:armhf (3.12.0-3build2) ... 245s update-alternatives: using /usr/lib/arm-linux-gnueabihf/lapack/liblapack.so.3 to provide /usr/lib/arm-linux-gnueabihf/liblapack.so.3 (liblapack.so.3-arm-linux-gnueabihf) in auto mode 245s Setting up python3-numpy (1:1.26.4+ds-11build1) ... 248s Setting up python3-pycifrw (4.4.6-3) ... 248s Setting up autopkgtest-satdep (0) ... 248s Processing triggers for man-db (2.12.1-3) ... 248s Processing triggers for libc-bin (2.40-1ubuntu3) ... 260s (Reading database ... 60512 files and directories currently installed.) 260s Removing autopkgtest-satdep (0) ... 269s autopkgtest [19:29:30]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 269s autopkgtest [19:29:30]: test command1: [----------------------- 271s .........................../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 271s if method() is not None: 271s ResourceWarning: Enable tracemalloc to get the object allocation traceback 278s .......................No folding in input string... 278s Converted 278s 12345 278s 678910 278s 278s to abc>\ 278s abc> 278s abc>12345 278s abc>678910 278s abc> 278s abc> 278s Found line folded string for prefixing... 278s Found prefix CIF> 278s "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "CIF>\\\\\nCIF>\nCIF>123456789\\\nCIF>0\\\\\nCIF>\nCIF> r t s\\\nCIF> 345 19\nCIF>\nCIF>life don't\\\nCIF> talk\\\nCIF> to me\\\nCIF> about\\\nCIF> life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" 278s Found prefix abc> 278s Removed indent: '12345\n678910\n\n' 278s No folding in input string... 278s Found prefix cif>< 278s Before indenting: '12345\n678910\n\n' 278s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 278s After unindent: '12345\n678910\n\n' 278s numpy data: array(1) 278s 278s loop_ 278s _item_name_1 278s _item_name#2 278s _item_%$#3 278s _address 278s _address2 278s 1 'hello' 15.462 '1 high street' 'Ecuador' 278s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 278s 3 'a space' 10804 '3 high street' 'Colombia' 278s 4 '# 4' 0.0001 '4 high st' 'Mehico' 278s _non_loop_item 'Non loop string item' 278s _number_item 15.65 278s _planet 'Saturn' 278s _satellite 'Titan' 278s _rings 'True' 278s Before: 278s 278s 278s loop_ 278s _item_name_1 278s _item_name#2 278s _item_%$#3 278s 1 'hello' 15.462 278s 2 'good_bye' -99.34 278s 3 'a space' 10804 278s 4 '# 4' 0.0001 278s _non_loop_item 'Non loop string item' 278s _number_item 15.65 278s _planet 'Saturn' 278s _satellite 'Titan' 278s _rings 'True' 278s After: 278s 278s 278s loop_ 278s _item_name_1 278s _item_%$#3 278s 1 15.462 278s 2 -99.34 278s 3 10804 278s 4 0.0001 278s _non_loop_item 'Non loop string item' 278s _number_item 15.65 278s _planet 'Saturn' 278s _satellite 'Titan' 278s _rings 'True' 278s cf.standard is None 278s ['testa', 'testb', 'testc', 'testd'] 278s Writing testa, 278s Writing testb, 278s Writing testc, 278s Writing testd, 278s All blocks output. 278s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 278s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 278s cif_core.dic2.3.1 is a DDL1 dictionary 278s WARNING: ValidCifFile will be removed in the next release. 278s cif_core.dic2.3.1 is a DDL1 dictionary 278s WARNING: ValidCifFile will be removed in the next release. 278s cif_core.dic2.3.1 is a DDL1 dictionary 278s WARNING: ValidCifFile will be removed in the next release. 278s cif_core.dic2.3.1 is a DDL1 dictionary 278s WARNING: ValidCifFile will be removed in the next release. 278s cif_core.dic2.3.1 is a DDL1 dictionary 278s WARNING: ValidCifFile will be removed in the next release. 278s cif_core.dic2.3.1 is a DDL1 dictionary 278s WARNING: ValidCifFile will be removed in the next release. 278s cif_core.dic2.3.1 is a DDL1 dictionary 278s WARNING: ValidCifFile will be removed in the next release. 278s cif_core.dic2.3.1 is a DDL1 dictionary 278s WARNING: ValidCifFile will be removed in the next release. 278s Not matched: [] 278s Validating block global, scope Datablock 278s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 278s Validating block ii, scope Datablock 278s cif_core.dic2.3.1 is a DDL1 dictionary 278s WARNING: ValidCifFile will be removed in the next release. 278s cif_core.dic2.3.1 is a DDL1 dictionary 278s WARNING: ValidCifFile will be removed in the next release. 278s DDL_DIC3.11.05 is a DDLm dictionary 278s Import mode All applied to following frames 278s ['_units.code'] 278s COM_VAL1.4.05 is a DDLm dictionary 278s Import mode All applied to following frames 278s [] 278s Loopable cats:[] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{} 278s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 278s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 278s Doing full dictionary initialisation 278s Target id: _import.get 278s Found explicit loop category alias: i for import 278s Target id: _dictionary_valid.application 278s DDL_DIC3.11.05 is a DDLm dictionary 278s Import mode All applied to following frames 278s ['_units.code'] 278s COM_VAL1.4.05 is a DDLm dictionary 278s Import mode All applied to following frames 278s [] 278s Loopable cats:[] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{} 278s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 278s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 278s Doing full dictionary initialisation 278s Target id: _import.get 278s Found explicit loop category alias: i for import 278s Target id: _dictionary_valid.application 278s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 278s DDL_DIC3.11.05 is a DDLm dictionary 278s Import mode All applied to following frames 278s ['_units.code'] 278s COM_VAL1.4.05 is a DDLm dictionary 278s Import mode All applied to following frames 278s [] 278s Loopable cats:[] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{} 278s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 278s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 278s Doing full dictionary initialisation 278s Target id: _import.get 278s Found explicit loop category alias: i for import 278s Target id: _dictionary_valid.application 278s DDL_DIC3.11.05 is a DDLm dictionary 278s Import mode All applied to following frames 278s ['_units.code'] 278s COM_VAL1.4.05 is a DDLm dictionary 278s Import mode All applied to following frames 278s [] 278s Loopable cats:[] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{} 280s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries... 280s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 280s Expansion list:{} 280s Expansion cat/obj values: {} 280s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 280s Doing full dictionary initialisation 280s Target id: _import.get 280s Found explicit loop category alias: i for import 280s Target id: _dictionary_valid.application 280s DDL_DIC3.11.05 is a DDLm dictionary 280s Import mode All applied to following frames 280s ['_units.code'] 280s COM_VAL1.4.05 is a DDLm dictionary 280s Import mode All applied to following frames 280s [] 280s Loopable cats:[] 280s Expansion list:{} 280s Expansion cat/obj values: {} 280s Keys for categories{} 280s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 280s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 280s Expansion list:{} 280s Expansion cat/obj values: {} 280s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 280s Doing full dictionary initialisation 280s Target id: _import.get 280s Found explicit loop category alias: i for import 280s Target id: _dictionary_valid.application 280s DDL_DIC3.11.05 is a DDLm dictionary 280s Import mode All applied to following frames 280s ['_units.code'] 280s COM_VAL1.4.05 is a DDLm dictionary 280s Import mode All applied to following frames 280s [] 280s Loopable cats:[] 280s Expansion list:{} 280s Expansion cat/obj values: {} 280s Keys for categories{} 280s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 280s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 280s Expansion list:{} 280s Expansion cat/obj values: {} 280s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 280s Doing full dictionary initialisation 280s Target id: _import.get 280s Found explicit loop category alias: i for import 280s Target id: _dictionary_valid.application 280s CIF_CORE3.0.06 is a DDLm dictionary 280s Import mode All applied to following frames 281s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 281s TEMPL_ATTR1.4.08 is a DDLm dictionary 281s Import mode All applied to following frames 281s [] 281s Loopable cats:[] 281s Expansion list:{} 281s Expansion cat/obj values: {} 281s Keys for categories{} 281s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 281s COM_VAL1.4.05 is a DDLm dictionary 281s Import mode All applied to following frames 281s [] 281s Loopable cats:[] 281s Expansion list:{} 281s Expansion cat/obj values: {} 281s Keys for categories{} 281s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 281s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 281s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 281s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 283s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 283s CIF_CORE3.0.06 is a DDLm dictionary 283s Import mode contents applied to following frames 283s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 283s Importing following frames in mode contents 283s [('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}])] 283s TEMPL_ATTR1.4.08 is a DDLm dictionary 283s Import mode contents applied to following frames 283s [] 283s Importing following frames in mode contents 283s [] 283s Loopable cats:[] 283s Expansion list:{} 283s Expansion cat/obj values: {} 283s Keys for categories{} 283s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 283s COM_VAL1.4.05 is a DDLm dictionary 283s Import mode contents applied to following frames 283s [] 283s Importing following frames in mode contents 283s [] 283s Loopable cats:[] 283s Expansion list:{} 283s Expansion cat/obj values: {} 283s Keys for categories{} 283s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 283s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 283s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 283s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 285s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]}. 285s CIF_CORE3.0.06 is a DDLm dictionary 285s Import mode All applied to following frames 285s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 285s TEMPL_ATTR1.4.08 is a DDLm dictionary 285s Import mode All applied to following frames 285s [] 285s Loopable cats:[] 285s Expansion list:{} 285s Expansion cat/obj values: {} 285s Keys for categories{} 285s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 285s COM_VAL1.4.05 is a DDLm dictionary 285s Import mode All applied to following frames 285s [] 285s Loopable cats:[] 285s Expansion list:{} 285s Expansion cat/obj values: {} 285s Keys for categories{} 285s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 285s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 285s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 287s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 287s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 287s CIF_CORE3.0.06 is a DDLm dictionary 287s Import mode contents applied to following frames 287s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 287s Importing following frames in mode contents 287s [('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}])] 287s TEMPL_ATTR1.4.08 is a DDLm dictionary 287s Import mode contents applied to following frames 287s [] 287s Importing following frames in mode contents 287s [] 287s Loopable cats:[] 287s Expansion list:{} 287s Expansion cat/obj values: {} 287s Keys for categories{} 287s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 287s COM_VAL1.4.05 is a DDLm dictionary 287s Import mode contents applied to following frames 287s [] 287s Importing following frames in mode contents 287s [] 287s Loopable cats:[] 287s Expansion list:{} 287s Expansion cat/obj values: {} 287s Keys for categories{} 287s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 287s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 287s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 287s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 289s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 289s CIF_MER2.4 is a DDLm dictionary 289s Import mode Full applied to following frames 289s ['pd_group'] 289s Importing following frames in mode Full 289s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 289s CIF_CORE3.0.06 is a DDLm dictionary 289s Import mode Full applied to following frames 289s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 289s Importing following frames in mode Full 291s [('_atom_site.label_component_1', []), ('_atom_sites_fract_transform.mat_13', []), ('_exptl_crystal_face.diffr_psi', []), ('_diffrn_reflns_transf_matrix.22', []), ('_diffrn_orient_matrix.ub_12', []), ('_geom_torsion.site_symmetry_1', []), ('_atom_type.element_symbol', []), ('_cell.length_a_su', []), ('_diffrn_orient_refln.angle_psi', []), ('_geom_torsion.atom_site_label_4', []), ('_diffrn_standard_refln.index_l', []), ('_diffrn_refln.angle_phi', []), ('_cell_measurement_refln.index_l', []), ('_reflns.limit_k_min', []), ('_atom_sites_fract_transform.mat_31', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_diffrn_refln.angle_omega', []), ('_diffrn_reflns.limit_k_min', []), ('_atom_type_scat.cromer_mann_a4', []), ('_diffrn_refln.angle_kappa', []), ('_atom_sites_cartn_transform.mat_33', []), ('_diffrn_reflns_transf_matrix.23', []), ('_atom_site.label_component_2', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_diffrn_reflns.limit_h_max', []), ('_atom_site.fract_x', []), ('_cell.angle_gamma', []), ('_atom_site_aniso.b_13_su', []), ('_atom_sites_fract_transform.vec_3', []), ('_diffrn_refln.index_h', []), ('_atom_type_scat.cromer_mann_b1', []), ('_geom_hbond.site_symmetry_a', []), ('_atom_site_aniso.u_33', []), ('_geom_torsion.site_symmetry_2', []), ('_geom_torsion.site_symmetry_3', []), ('_diffrn_orient_refln.index_l', []), ('_atom_type_scat.cromer_mann_b2', []), ('_reflns.limit_h_max', []), ('_atom_sites_cartn_transform.mat_23', []), ('_geom_angle.atom_site_label_3', []), ('_atom_site_aniso.u_11', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_refln.index_h', []), ('_atom_site_aniso.b_23_su', []), ('_geom_contact.atom_site_label_2', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_atom_type_scat.cromer_mann_b3', []), ('_diffrn_refln.angle_theta', []), ('_diffrn_orient_matrix.ub_31', []), ('_atom_site_aniso.u_13_su', []), ('_diffrn_source.target', []), ('_diffrn_reflns_transf_matrix.12', []), ('_geom_torsion.atom_site_label_1', []), ('_diffrn_reflns.limit_h_min', []), ('_diffrn_reflns.limit_l_max', []), ('_geom_contact.site_symmetry_1', []), ('_atom_site.fract_x_su', []), ('_atom_sites_fract_transform.mat_12', []), ('_atom_sites_cartn_transform.mat_13', []), ('_atom_site.cartn_z', []), ('_atom_sites_cartn_transform.vec_1', []), ('_geom_torsion.atom_site_label_2', []), ('_atom_site_aniso.b_13', []), ('_diffrn_reflns.limit_k_max', []), ('_reflns.limit_l_max', []), ('_atom_site.fract_z_su', []), ('_diffrn_refln.counts_bg_1', []), ('_diffrn_orient_refln.angle_theta', []), ('_atom_site.cartn_z_su', []), ('_atom_sites_cartn_transform.mat_12', []), ('_atom_site.label', []), ('_atom_type_scat.dispersion_real_mo', []), ('_cell.angle_alpha', []), ('_geom_hbond.atom_site_label_h', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_cell.angle_beta_su', []), ('_diffrn_refln.counts_total', []), ('_cell_measurement_refln.index_h', []), ('_diffrn_refln.counts_peak', []), ('_diffrn_orient_refln.index_h', []), ('_atom_site_aniso.b_12_su', []), ('_atom_type_scat.cromer_mann_a2', []), ('_diffrn_refln.counts_net', []), ('_exptl_crystal_face.diffr_chi', []), ('_diffrn_orient_matrix.ub_33', []), ('_diffrn_refln.index_l', []), ('_atom_type_scat.cromer_mann_b4', []), ('_atom_type.atomic_number', []), ('_geom_bond.site_symmetry_2', []), ('_diffrn_standard_refln.index_k', []), ('_diffrn_orient_refln.angle_omega', []), ('_diffrn_standard_refln.index_h', []), ('_exptl_crystal_face.index_l', []), ('_atom_type.display_colour', []), ('_atom_sites_fract_transform.mat_22', []), ('_reflns.limit_k_max', []), ('_atom_sites_cartn_transform.mat_11', []), ('_atom_site_aniso.u_13', []), ('_cell.angle_beta', []), ('_atom_type_scat.cromer_mann_a3', []), ('_cell.angle_alpha_su', []), ('_atom_site_aniso.b_11', []), ('_diffrn_orient_refln.angle_chi', []), ('_refln.index_l', []), ('_geom_angle.site_symmetry_3', []), ('_atom_site.label_component_3', []), ('_space_group.name_h-m_ref', []), ('_atom_sites_fract_transform.mat_21', []), ('_diffrn_reflns_transf_matrix.33', []), ('_atom_sites_cartn_transform.vec_2', []), ('_cell.angle_gamma_su', []), ('_atom_site_aniso.u_22', []), ('_atom_site_aniso.b_33_su', []), ('_diffrn_orient_matrix.ub_22', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_atom_site.cartn_x', []), ('_diffrn_reflns_transf_matrix.21', []), ('_diffrn_orient_matrix.ub_11', []), ('_geom_hbond.atom_site_label_d', []), ('_atom_sites_fract_transform.mat_32', []), ('_diffrn_orient_refln.angle_kappa', []), ('_atom_sites_cartn_transform.mat_32', []), ('_atom_site_aniso.u_23_su', []), ('_atom_site.fract_y_su', []), ('_cell.length_b', []), ('_space_group.name_schoenflies', []), ('_atom_site.label_component_5', []), ('_diffrn_refln.angle_psi', []), ('_diffrn_reflns.limit_l_min', []), ('_geom_angle.atom_site_label_1', []), ('_cell.length_b_su', []), ('_geom_bond.atom_site_label_2', []), ('_atom_type_scat.cromer_mann_a1', []), ('_atom_site_aniso.u_11_su', []), ('_geom_hbond.site_symmetry_d', []), ('_diffrn_orient_matrix.ub_32', []), ('_atom_site_aniso.b_22_su', []), ('_diffrn_reflns_transf_matrix.32', []), ('_display_colour.hue', []), ('_atom_site_aniso.b_33', []), ('_atom_sites_fract_transform.vec_1', []), ('_diffrn_refln.angle_chi', []), ('_atom_site_aniso.u_33_su', []), ('_refln.index_k', []), ('_geom_torsion.atom_site_label_3', []), ('_model_site.symop', []), ('_exptl_crystal_face.index_k', []), ('_geom_torsion.site_symmetry_4', []), ('_geom_angle.site_symmetry_1', []), ('_reflns.limit_l_min', []), ('_atom_sites_cartn_transform.mat_22', []), ('_exptl_crystal_face.index_h', []), ('_geom_angle.site_symmetry_2', []), ('_diffrn_orient_matrix.ub_21', []), ('_atom_site.label_component_0', []), ('_model_site.display_colour', []), ('_cell.length_a', []), ('_atom_site.label_component_4', []), ('_geom_hbond.atom_site_label_a', []), ('_geom_contact.atom_site_label_1', []), ('_atom_site_aniso.u_12', []), ('_atom_type_scat.cromer_mann_c', []), ('_diffrn_orient_matrix.ub_23', []), ('_atom_site.cartn_y_su', []), ('_diffrn_refln.index_k', []), ('_exptl_crystal_appearance.hue', []), ('_atom_site.fract_y', []), ('_atom_site_aniso.b_12', []), ('_diffrn_reflns_transf_matrix.13', []), ('_cell.length_c_su', []), ('_atom_site.cartn_x_su', []), ('_atom_sites_cartn_transform.vec_3', []), ('_atom_site_aniso.b_11_su', []), ('_atom_site.label_component_6', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_sites_cartn_transform.mat_21', []), ('_atom_sites_fract_transform.mat_33', []), ('_diffrn_reflns_transf_matrix.31', []), ('_atom_type.radius_bond', []), ('_display_colour.blue', []), ('_atom_type.atomic_mass', []), ('_diffrn_refln.counts_bg_2', []), ('_atom_site.cartn_y', []), ('_geom_bond.atom_site_label_1', []), ('_diffrn_orient_matrix.ub_13', []), ('_diffrn_orient_refln.angle_phi', []), ('_diffrn_reflns_transf_matrix.11', []), ('_cell.length_c', []), ('_reflns.limit_h_min', []), ('_atom_site_aniso.u_22_su', []), ('_atom_site_aniso.u_23', []), ('_exptl_crystal_face.diffr_kappa', []), ('_cell_measurement_refln.index_k', []), ('_display_colour.red', []), ('_atom_type.electron_count', []), ('_atom_type_scat.dispersion_real_cu', []), ('_geom_bond.site_symmetry_1', []), ('_atom_site.fract_z', []), ('_diffrn_orient_refln.index_k', []), ('_atom_site_aniso.b_22', []), ('_atom_site_aniso.b_23', []), ('_exptl_crystal_face.diffr_phi', []), ('_atom_site_aniso.u_12_su', []), ('_atom_sites_fract_transform.vec_2', []), ('_atom_sites_fract_transform.mat_11', []), ('_geom_hbond.site_symmetry_h', []), ('_display_colour.green', []), ('_atom_sites_cartn_transform.mat_31', []), ('_geom_contact.site_symmetry_2', [])]. 291s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 291s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 291s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 291s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 291s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 291s Loopable cats:['pd_calc', 'refln', 'pd_block_diffractogram'] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{'pd_calc': [['_pd_calc.point_id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']]} 291s CIF_CORE3.0.06 is a DDLm dictionary 291s Import mode All applied to following frames 291s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 291s TEMPL_ATTR1.4.08 is a DDLm dictionary 291s Import mode All applied to following frames 291s [] 291s Loopable cats:[] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{} 291s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 291s COM_VAL1.4.05 is a DDLm dictionary 291s Import mode All applied to following frames 291s [] 291s Loopable cats:[] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{} 291s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 291s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 291s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 293s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 293s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 293s CIF_CORE3.0.06 is a DDLm dictionary 293s Import mode contents applied to following frames 293s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 293s Importing following frames in mode contents 293s [('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}])]. 293s TEMPL_ATTR1.4.08 is a DDLm dictionary 293s Import mode contents applied to following frames 293s [] 293s Importing following frames in mode contents 293s [] 293s Loopable cats:[] 293s Expansion list:{} 293s Expansion cat/obj values: {} 293s Keys for categories{} 293s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 293s COM_VAL1.4.05 is a DDLm dictionary 293s Import mode contents applied to following frames 293s [] 293s Importing following frames in mode contents 293s [] 293s Loopable cats:[] 293s Expansion list:{} 293s Expansion cat/obj values: {} 293s Keys for categories{} 293s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 293s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 293s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 293s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 293s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]}...../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 293s if method() is not None: 293s ResourceWarning: Enable tracemalloc to get the object allocation traceback 297s ......... 297s Writing Test, 297s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 297s The comma is ok if, the quotes 297s are ok 297s Writing Test, 297s All blocks output. 297s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 297s ['Real', 'Real', 'Real'] 297s ['Real', ['Integer', 'Real'], 'Real'] 297s CIF_CORE3.0.06 is a DDLm dictionary 297s Import mode All applied to following frames 297s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 297s TEMPL_ATTR1.4.08 is a DDLm dictionary 297s Import mode All applied to following frames 297s [] 297s Loopable cats:[] 297s Expansion list:{} 297s Expansion cat/obj values: {} 297s Keys for categories{} 297s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 297s COM_VAL1.4.05 is a DDLm dictionary 297s Import mode All applied to following frames 297s [] 297s Loopable cats:[] 297s Expansion list:{} 297s Expansion cat/obj values: {} 297s Keys for categories{} 297s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 297s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 297s Expansion list:{'atom_type': ['atom_ty:8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 297s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 297s return numpy.matrix(input_arg),True 297s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:70: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 297s return matrix(data, dtype=dtype, copy=False) 297s .pe_scat'], 'atom_site': ['atom_site_aniso']} 297s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 297s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 297s Doing full dictionary initialisation 297s Target id: _model_site.radius_contact 297s Found explicit loop category alias: m for model_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_type 297s Target id: _cell.metric_tensor 297s Found explicit loop category alias: c for cell 297s Target id: _refln.b_calc 297s Target id: _geom_hbond.distance_dh 297s Found explicit loop category alias: g for geom_hbond 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: model_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_type 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_type 297s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 297s atomlist = list() 297s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_atom_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range1 = range(len(ciffile[__pycitems[0]])) 297s for __pi1 in __loop_range1: 297s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 297s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 297s 297s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 297s 297s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 297s 297s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 297s 297s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 297s 297s 297s molelist = list() 297s dmin = ciffile['_geom.bond_distance_min'] 297s m = 0 297s n = 0 297s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 297s if m1!=0: 297s continue 297s 297s m = drel_runtime.aug_add(m,1) 297s 297s n = drel_runtime.aug_add(n,1) 297s 297s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 297s 297s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 297s 297s while True: 297s connect = "no" 297s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 297s if m2!=m: 297s continue 297s 297s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 297s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 297s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_space_group_symop.id'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range2 = range(len(ciffile[__pycitems[0]])) 297s for ns in __loop_range2: 297s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 297s bxyz,tran = Closest( axyz,a2,ciffile) 297s 297s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 297s 297s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 297s 297s if d>dmin and d %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range1 = range(len(ciffile[__pycitems[0]])) 297s for i in __loop_range1: 297s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 297s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range2 = range(len(ciffile[__pycitems[0]])) 297s for j in __loop_range2: 297s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 297s continue 297s 297s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 297s 297s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 297s continue 297s 297s 297s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 297s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 297s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 297s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 297s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 297s 297s 297s 297s 297s 297s 297s Target id: _cell.reciprocal_orthogonal_matrix 297s Target id: _cell.vector_b 297s Target id: _atom_site.site_symmetry_multiplicity 297s Found explicit loop category alias: a for atom_site 297s Target id: _refln.sin_theta_over_lambda 297s Found explicit loop category alias: r for refln 297s Target id: _refln.f_complex 297s Found explicit loop category alias: r for refln 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_type_scat 297s Target id: _diffrn_reflns_transf_matrix.tij 297s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 297s Target id: _cell.convert_uiso_to_uij 297s Found explicit loop category alias: c for cell 297s Target id: _geom_angle.value 297s Found explicit loop category alias: a for geom_angle 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _atom_sites_cartn_transform.mat_13 297s Target id: _cell.volume 297s Found explicit loop category alias: c for cell 297s Target id: _geom_hbond.angle_dha 297s Found explicit loop category alias: a for geom_hbond 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _diffrn_reflns.limit_max 297s Found explicit loop category alias: t for diffrn_reflns 297s Target id: _cell.vector_a 297s Target id: _cell.reciprocal_angle_gamma 297s Found explicit loop category alias: c for cell 297s Target id: _atom_sites_cartn_transform.mat_12 297s Target id: _exptl_crystal_face.hkl 297s Found explicit loop category alias: f for exptl_crystal_face 297s Target id: _refine_diff.density_min 297s Target id: _reflns.limit_min 297s Found explicit loop category alias: t for reflns 297s Target id: _space_group_symop.seitz_matrix 297s Target id: _diffrn_orient_matrix.ubij 297s Found explicit loop category alias: o for diffrn_orient_matrix 297s Target id: _geom_contact.distance 297s Found explicit loop category alias: c for geom_contact 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _cell.reciprocal_length_a 297s Target id: _model_site.type_symbol 297s Target id: _cell.reciprocal_metric_tensor 297s Found explicit loop category alias: c for cell 297s Target id: _cell_measurement_refln.hkl 297s Found explicit loop category alias: c for cell_measurement_refln 297s Target id: _atom_type_scat.cromer_mann_coeffs 297s Found explicit loop category alias: t for atom_type_scat 297s Target id: _refln.intensity_calc 297s Target id: _atom_site.type_symbol 297s Target id: _reflns.limit_max 297s Found explicit loop category alias: t for reflns 297s Target id: _refine_diff.density_max 297s Target id: _diffrn_refln.hkl 297s Found explicit loop category alias: a for diffrn_refln 297s Target id: _atom_type.key 297s Target id: _refln.form_factor_table 297s Found explicit loop category alias: r for refln 297s Target id: _atom_sites_cartn_transform.mat_11 297s Target id: _cell.vector_c 297s Target id: _refln.f_squared_meas 297s Target id: _refine_ls.f_calc_precision 297s Target id: _space_group_symop.id 297s Target id: _exptl_crystal.f_000 297s Target id: _atom_type_scat.dispersion 297s Found explicit loop category alias: s for atom_type_scat 297s Target id: _cell.convert_uij_to_betaij 297s Found explicit loop category alias: c for cell 297s Target id: _cell.reciprocal_vector_b 297s Found explicit loop category alias: c for cell 297s Target id: _refln.hkl 297s Found explicit loop category alias: r for refln 297s Target id: _cell.reciprocal_length_b 297s Target id: _atom_sites_cartn_transform.mat_32 297s Target id: _refln.phase_calc 297s Target id: _model_site.cartn_xyz 297s Found explicit loop category alias: m for model_site 297s Target id: _refln.b_meas 297s Target id: _atom_site.tensor_beta 297s Found explicit loop category alias: a for atom_site 297s Target id: _space_group.multiplicity 297s Target id: geom_angle 297s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 297s dmin = ciffile['_geom.bond_distance_min'] 297s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range1 = range(len(ciffile[__pycitems[0]])) 297s for i in __loop_range1: 297s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 297s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range2 = range(len(ciffile[__pycitems[0]])) 297s for j in __loop_range2: 297s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 297s continue 297s 297s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 297s 297s d1 = numpy.linalg.norm( v1) 297s 297s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 297s continue 297s 297s 297s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 297s 297s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range3 = range(len(ciffile[__pycitems[0]])) 297s __loop_range3 = [a for a in __loop_range3 if a > j] 297s for k in __loop_range3: 297s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 297s continue 297s 297s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 297s 297s d2 = numpy.linalg.norm( v2) 297s 297s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 297s continue 297s 297s 297s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 297s 297s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 297s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 297s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 297s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 297s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 297s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 297s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 297s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 297s 297s 297s 297s 297s 297s 297s 297s 297s Target id: _cell.reciprocal_vector_c 297s Found explicit loop category alias: c for cell 297s Target id: _cell.reciprocal_vector_a 297s Found explicit loop category alias: c for cell 297s Target id: _refln.f_meas 297s Target id: _atom_sites_cartn_transform.mat_22 297s Target id: _refln.f_squared_calc 297s Target id: _cell.atomic_mass 297s Target id: _geom_bond.distance 297s Found explicit loop category alias: b for geom_bond 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _atom_sites_fract_transform.matrix 297s Found explicit loop category alias: a for atom_sites_fract_transform 297s Target id: _cell.reciprocal_length_c 297s Target id: atom_type 297s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 297s typelist = list() 297s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_atom_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range1 = range(len(ciffile[__pycitems[0]])) 297s for __pi1 in __loop_range1: 297s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 297s if type not in typelist: 297s typelist = drel_runtime.aug_append(typelist,type) 297s 297s 297s 297s for type in copy(typelist): 297s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 297s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 297s 297s 297s 297s Target id: _cell.reciprocal_angle_alpha 297s Found explicit loop category alias: c for cell 297s Target id: _exptl_crystal.colour 297s Target id: _refln.f_squared_meas_su 297s Target id: _space_group_symop.r 297s Target id: _model_site.fract_xyz 297s Found explicit loop category alias: m for model_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _space_group.crystal_system 297s Target id: _atom_type_scat.hi_ang_fox_coeffs 297s Found explicit loop category alias: t for atom_type_scat 297s Target id: _refln.f_meas_su 297s Target id: _diffrn_orient_refln.hkl 297s Found explicit loop category alias: a for diffrn_orient_refln 297s Target id: geom_contact 297s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 297s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range1 = range(len(ciffile[__pycitems[0]])) 297s for __pi1 in __loop_range1: 297s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 297s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 297s 297s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range2 = range(len(ciffile[__pycitems[0]])) 297s for __pi2 in __loop_range2: 297s if ciffile["_model_site.symop"][__pi2]!='1_555': 297s continue 297s 297s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 297s 297s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 297s 297s label = ciffile["_model_site.label"][__pi2] 297s 297s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_space_group_symop.id'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range3 = range(len(ciffile[__pycitems[0]])) 297s for ns in __loop_range3: 297s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 297s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 297s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 297s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 297s tran = list( StarList([i,j,k])) 297s bxyz = drel_runtime.drel_add(axyz,tran) 297s 297s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 297s 297s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 297s 297s if dradc: 297s continue 297s 297s 297s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 297s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 297s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 297s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 297s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 297s 297s 297s 297s 297s 297s 297s 297s 297s 297s 297s 297s 297s Target id: _atom_sites_cartn_transform.mat_21 297s Target id: _refln.a_meas 297s Target id: _atom_site_aniso.matrix_b 297s Found explicit loop category alias: a for atom_site_aniso 297s Target id: _geom_hbond.distance_da 297s Found explicit loop category alias: g for geom_hbond 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _atom_type.number_in_cell 297s Found explicit loop category alias: t for atom_type 297s Target id: _refln.f_calc 297s Target id: _space_group_symop.rt 297s Target id: _reflns_shell.d_res_limits 297s Found explicit loop category alias: s for reflns_shell 297s Target id: _geom_hbond.distance_ha 297s Found explicit loop category alias: g for geom_hbond 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _model_site.radius_bond 297s Found explicit loop category alias: m for model_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_type 297s Target id: _model_site.adp_matrix_beta 297s Found explicit loop category alias: m for model_site 297s Set sub_subject to atom_site 297s Set sub_subject to space_group_symop 297s Target id: _cell.orthogonal_matrix 297s Found explicit loop category alias: c for cell 297s Target id: _exptl_crystal.density_diffrn 297s Target id: _model_site.adp_eigen_system 297s Target id: _refine_diff.density_rms 297s Target id: geom_torsion 297s Syntax error at position 1410, line 5305 token =, value = 297s Surrounding text: .atom_site_label_1 = m1.label 297s .atom_site_label_2 *= m2.label 297s .atom_site_label_3 = m3.label 297s 297s Syntax error in method for geom_torsion; leaving as is 297s ("", 'SyntaxError()') 297s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 297s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 297s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 297s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 297s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 297s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 297s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 297s tok = call_errorfunc(self.errorfunc, errtoken, self) 297s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 297s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 297s r = errorfunc(token) 297s ^^^^^^^^^^^^^^^^ 297s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 297s raise SyntaxError 297s None 297s Target id: _atom_site.cartn_xyz 297s Found explicit loop category alias: a for atom_site 297s Target id: _atom_site_aniso.type_symbol 297s Target id: _atom_site_aniso.matrix_u 297s Found explicit loop category alias: a for atom_site_aniso 297s Target id: _atom_sites_cartn_transform.mat_31 297s Target id: _atom_type_scat.dispersion_real 297s Found explicit loop category alias: q for atom_type_scat 297s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 297s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 297s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 297s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 297s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 297s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 297s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 297s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 297s def SymLat (s,ciffile): 297s if s[0]==' ': 297s v = StarList([5,5,5]) 297s 297s else: 297s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 297s 297s SymLat = numpy.subtract(v,5) 297s 297s 297s return SymLat 297s 297s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 297s def SeitzFromJones (j,ciffile): 297s joneschrs = "123456xyz/,+- " 297s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 297s 297s axis = 0 297s 297s sign = 1 297s 297s inum = 0 297s 297s for i in range(0,numpy.subtract(len( j),1)+1,1): 297s c = j[i] 297s if c not in joneschrs: 297s print( 'illegal char in symmetry xyz') 297s 297s 297s if c==' ': 297s continue 297s 297s 297s if c==',': 297s axis = drel_runtime.aug_add(axis,1) 297s inum = 0 297s 297s sign = 1 297s 297s 297s elif c=='+': 297s sign = drel_runtime.drel_dot(+1,1) 297s 297s elif c=='-': 297s sign = drel_runtime.drel_dot(-1,1) 297s 297s elif c=='x': 297s s[axis,0] = sign 297s 297s elif c=='y': 297s s[axis,1] = sign 297s 297s elif c=='z': 297s s[axis,2] = sign 297s 297s else: 297s if inum==0: 297s m = int( c) 297s 297s if inum==1 and c!='/': 297s print( 'illegal num in symmetry xyz') 297s 297s 297s if inum==2: 297s n = int( c) 297s if n==5: 297s print( 'illegal translation in symmetry xyz') 297s 297s 297s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 297s 297s sign = 1 297s 297s 297s 297s inum = drel_runtime.aug_add(inum,1) 297s 297s 297s 297s 297s 297s SeitzFromJones = s 297s 297s 297s return SeitzFromJones 297s 297s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 297s def Closest (v,w,ciffile): 297s d = numpy.subtract(v,w) 297s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 297s 297s Closest = list( [drel_runtime.drel_add(v,t),t]) 297s 297s 297s return Closest 297s 297s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 297s def Symop (n,t,ciffile): 297s d = drel_runtime.drel_add(t,5) 297s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 297s 297s 297s return Symop 297s 297s Set sub_subject to space_group_symop 297s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 297s def SymEquiv (c,x,ciffile): 297s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 297s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 297s 297s 297s return SymEquiv 297s 297s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 297s def AtomType (s,ciffile): 297s m = len( s) 297s n = 1 297s 297s if m>1 and s[1] not in '0123456789': 297s n = 2 297s 297s 297s if m>2 and s[2] in '+-': 297s n = 3 297s 297s 297s if m>3 and s[3] in '+-': 297s n = 4 297s 297s 297s AtomType = s[0:n] 297s 297s 297s return AtomType 297s 297s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 297s def SymKey (s,ciffile): 297s if s=='.': 297s n = 1 297s 297s else: 297s n = int( s[0]) 297s 297s SymKey = n 297s 297s 297s return SymKey 297s 297s _cell.volume: is_value False provide_value False value '635.3' 297s CalcOldAlias target is '635.3' 297s All recursive calls will set allow_defaults to False 297s Recursion watch: call stack: ['_cell_volume'] 297s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 297s Executing function for _cell.volume: 297s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 297s Aliases for _cell.vector_a: [] 297s Executing function for _cell.vector_a: 297s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 297s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 297s Executing function for _cell.orthogonal_matrix: 297s _cell.length_a: is_value False provide_value True value '11.520(12)' 297s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 297s Multiply 11.52 and 0.9998942911478927 297s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 297s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 297s Executing function for _cell.reciprocal_angle_gamma: 297s _cell.angle_alpha: is_value False provide_value True value '90.00000' 297s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 297s Multiply 6.123233995736766e-17 and -0.014539825647274367 297s _cell.angle_gamma: is_value False provide_value True value '90.00000' 297s _cell.angle_alpha: is_value False provide_value True value '90.00000' 297s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 297s Multiply 1.0 and 0.9998942911478927 297s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 297s Multiply 11.518782234023725 and 1.0 297s _cell.length_a: is_value False provide_value True value '11.520(12)' 297s Multiply -1 and 11.52 297s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 297s Multiply -11.52 and 0.9998942911478927 297s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 297s Multiply -11.518782234023725 and -1.6081226496766364e-16 297s _cell.length_b: is_value False provide_value True value '11.210(11)' 297s _cell.angle_alpha: is_value False provide_value True value '90.00000' 297s Multiply 11.21 and 1.0 297s _cell.length_a: is_value False provide_value True value '11.520(12)' 297s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 297s Multiply 11.52 and -0.014539825647274367 297s _cell.length_b: is_value False provide_value True value '11.210(11)' 297s _cell.angle_alpha: is_value False provide_value True value '90.00000' 297s Multiply 11.21 and 6.123233995736766e-17 297s _cell.length_c: is_value False provide_value True value '4.920(5)' 297s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 297s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 297s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 297s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 297s Aliases for _cell.vector_b: [] 297s Executing function for _cell.vector_b: 297s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 297s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 297s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 297s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 297s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 297s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 297s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 297s Executing function for _cell.vector_c: 297s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 297s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 297s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 297s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 297s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 297s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 297s Set _cell_volume to derived value 635.2977003095574 297s CIF_CORE3.0.06 is a DDLm dictionary 297s Import mode All applied to following frames 298s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 298s TEMPL_ATTR1.4.08 is a DDLm dictionary 298s Import mode All applied to following frames 298s [] 298s Loopable cats:[] 298s Expansion list:{} 298s Expansion cat/obj values: {} 298s Keys for categories{} 298s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 298s COM_VAL1.4.05 is a DDLm dictionary 298s Import mode All applied to following frames 298s [] 298s Loopable cats:[] 298s Expansion list:{} 298s Expansion cat/obj values: {} 298s Keys for categories{} 298s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 298s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 298s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 298s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 298s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 298s Doing full dictionary initialisation 298s Target id: _model_site.radius_contact 298s Found explicit loop category alias: m for model_site 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_type 298s Target id: _cell.metric_tensor 298s Found explicit loop category alias: c for cell 298s Target id: _refln.b_calc 298s Target id: _geom_hbond.distance_dh 298s Found explicit loop category alias: g for geom_hbond 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: model_site 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_type 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_type 298s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 298s atomlist = list() 298s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_atom_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range1 = range(len(ciffile[__pycitems[0]])) 298s for __pi1 in __loop_range1: 298s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 298s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 298s 298s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 298s 298s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 298s 298s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 298s 298s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 298s 298s 298s molelist = list() 298s dmin = ciffile['_geom.bond_distance_min'] 298s m = 0 298s n = 0 298s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 298s if m1!=0: 298s continue 298s 298s m = drel_runtime.aug_add(m,1) 298s 298s n = drel_runtime.aug_add(n,1) 298s 298s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 298s 298s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 298s 298s while True: 298s connect = "no" 298s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 298s if m2!=m: 298s continue 298s 298s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 298s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 298s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_space_group_symop.id'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range2 = range(len(ciffile[__pycitems[0]])) 298s for ns in __loop_range2: 298s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 298s bxyz,tran = Closest( axyz,a2,ciffile) 298s 298s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 298s 298s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 298s 298s if d>dmin and d %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range1 = range(len(ciffile[__pycitems[0]])) 298s for i in __loop_range1: 298s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 298s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range2 = range(len(ciffile[__pycitems[0]])) 298s for j in __loop_range2: 298s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 298s continue 298s 298s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 298s 298s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 298s continue 298s 298s 298s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 298s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 298s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 298s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 298s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 298s 298s 298s 298s 298s 298s 298s Target id: _cell.reciprocal_orthogonal_matrix 298s Target id: _cell.vector_b 298s Target id: _atom_site.site_symmetry_multiplicity 298s Found explicit loop category alias: a for atom_site 298s Target id: _refln.sin_theta_over_lambda 298s Found explicit loop category alias: r for refln 298s Target id: _refln.f_complex 298s Found explicit loop category alias: r for refln 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_type_scat 298s Target id: _diffrn_reflns_transf_matrix.tij 298s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 298s Target id: _cell.convert_uiso_to_uij 298s Found explicit loop category alias: c for cell 298s Target id: _geom_angle.value 298s Found explicit loop category alias: a for geom_angle 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: _atom_sites_cartn_transform.mat_13 298s Target id: _cell.volume 298s Found explicit loop category alias: c for cell 298s Target id: _geom_hbond.angle_dha 298s Found explicit loop category alias: a for geom_hbond 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: _diffrn_reflns.limit_max 298s Found explicit loop category alias: t for diffrn_reflns 298s Target id: _cell.vector_a 298s Target id: _cell.reciprocal_angle_gamma 298s Found explicit loop category alias: c for cell 298s Target id: _atom_sites_cartn_transform.mat_12 298s Target id: _exptl_crystal_face.hkl 298s Found explicit loop category alias: f for exptl_crystal_face 298s Target id: _refine_diff.density_min 298s Target id: _reflns.limit_min 298s Found explicit loop category alias: t for reflns 298s Target id: _space_group_symop.seitz_matrix 298s Target id: _diffrn_orient_matrix.ubij 298s Found explicit loop category alias: o for diffrn_orient_matrix 298s Target id: _geom_contact.distance 298s Found explicit loop category alias: c for geom_contact 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: _cell.reciprocal_length_a 298s Target id: _model_site.type_symbol 298s Target id: _cell.reciprocal_metric_tensor 298s Found explicit loop category alias: c for cell 298s Target id: _cell_measurement_refln.hkl 298s Found explicit loop category alias: c for cell_measurement_refln 298s Target id: _atom_type_scat.cromer_mann_coeffs 298s Found explicit loop category alias: t for atom_type_scat 298s Target id: _refln.intensity_calc 298s Target id: _atom_site.type_symbol 298s Target id: _reflns.limit_max 298s Found explicit loop category alias: t for reflns 298s Target id: _refine_diff.density_max 298s Target id: _diffrn_refln.hkl 298s Found explicit loop category alias: a for diffrn_refln 298s Target id: _atom_type.key 298s Target id: _refln.form_factor_table 298s Found explicit loop category alias: r for refln 298s Target id: _atom_sites_cartn_transform.mat_11 298s Target id: _cell.vector_c 298s Target id: _refln.f_squared_meas 298s Target id: _refine_ls.f_calc_precision 298s Target id: _space_group_symop.id 298s Target id: _exptl_crystal.f_000 298s Target id: _atom_type_scat.dispersion 298s Found explicit loop category alias: s for atom_type_scat 298s Target id: _cell.convert_uij_to_betaij 298s Found explicit loop category alias: c for cell 298s Target id: _cell.reciprocal_vector_b 298s Found explicit loop category alias: c for cell 298s Target id: _refln.hkl 298s Found explicit loop category alias: r for refln 298s Target id: _cell.reciprocal_length_b 298s Target id: _atom_sites_cartn_transform.mat_32 298s Target id: _refln.phase_calc 298s Target id: _model_site.cartn_xyz 298s Found explicit loop category alias: m for model_site 298s Target id: _refln.b_meas 298s Target id: _atom_site.tensor_beta 298s Found explicit loop category alias: a for atom_site 298s Target id: _space_group.multiplicity 298s Target id: geom_angle 298s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 298s dmin = ciffile['_geom.bond_distance_min'] 298s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range1 = range(len(ciffile[__pycitems[0]])) 298s for i in __loop_range1: 298s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 298s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range2 = range(len(ciffile[__pycitems[0]])) 298s for j in __loop_range2: 298s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 298s continue 298s 298s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 298s 298s d1 = numpy.linalg.norm( v1) 298s 298s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 298s continue 298s 298s 298s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 298s 298s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range3 = range(len(ciffile[__pycitems[0]])) 298s __loop_range3 = [a for a in __loop_range3 if a > j] 298s for k in __loop_range3: 298s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 298s continue 298s 298s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 298s 298s d2 = numpy.linalg.norm( v2) 298s 298s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 298s continue 298s 298s 298s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 298s 298s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 298s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 298s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 298s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 298s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 298s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 298s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 298s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 298s 298s 298s 298s 298s 298s 298s 298s 298s Target id: _cell.reciprocal_vector_c 298s Found explicit loop category alias: c for cell 298s Target id: _cell.reciprocal_vector_a 298s Found explicit loop category alias: c for cell 298s Target id: _refln.f_meas 298s Target id: _atom_sites_cartn_transform.mat_22 298s Target id: _refln.f_squared_calc 298s Target id: _cell.atomic_mass 298s Target id: _geom_bond.distance 298s Found explicit loop category alias: b for geom_bond 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: _atom_sites_fract_transform.matrix 298s Found explicit loop category alias: a for atom_sites_fract_transform 298s Target id: _cell.reciprocal_length_c 298s Target id: atom_type 298s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 298s typelist = list() 298s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_atom_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range1 = range(len(ciffile[__pycitems[0]])) 298s for __pi1 in __loop_range1: 298s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 298s if type not in typelist: 298s typelist = drel_runtime.aug_append(typelist,type) 298s 298s 298s 298s for type in copy(typelist): 298s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 298s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 298s 298s 298s 298s Target id: _cell.reciprocal_angle_alpha 298s Found explicit loop category alias: c for cell 298s Target id: _exptl_crystal.colour 298s Target id: _refln.f_squared_meas_su 298s Target id: _space_group_symop.r 298s Target id: _model_site.fract_xyz 298s Found explicit loop category alias: m for model_site 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: _space_group.crystal_system 298s Target id: _atom_type_scat.hi_ang_fox_coeffs 298s Found explicit loop category alias: t for atom_type_scat 298s Target id: _refln.f_meas_su 298s Target id: _diffrn_orient_refln.hkl 298s Found explicit loop category alias: a for diffrn_orient_refln 298s Target id: geom_contact 298s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 298s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range1 = range(len(ciffile[__pycitems[0]])) 298s for __pi1 in __loop_range1: 298s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 298s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 298s 298s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range2 = range(len(ciffile[__pycitems[0]])) 298s for __pi2 in __loop_range2: 298s if ciffile["_model_site.symop"][__pi2]!='1_555': 298s continue 298s 298s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 298s 298s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 298s 298s label = ciffile["_model_site.label"][__pi2] 298s 298s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_space_group_symop.id'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range3 = range(len(ciffile[__pycitems[0]])) 298s for ns in __loop_range3: 298s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 298s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 298s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 298s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 298s tran = list( StarList([i,j,k])) 298s bxyz = drel_runtime.drel_add(axyz,tran) 298s 298s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 298s 298s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 298s 298s if dradc: 298s continue 298s 298s 298s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 298s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 298s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 298s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 298s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 298s 298s 298s 298s 298s 298s 298s 298s 298s 298s 298s 299s 299s Target id: _atom_sites_cartn_transform.mat_21 299s Target id: _refln.a_meas 299s Target id: _atom_site_aniso.matrix_b 299s Found explicit loop category alias: a for atom_site_aniso 299s Target id: _geom_hbond.distance_da 299s Found explicit loop category alias: g for geom_hbond 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Target id: _atom_type.number_in_cell 299s Found explicit loop category alias: t for atom_type 299s Target id: _refln.f_calc 299s Target id: _space_group_symop.rt 299s Target id: _reflns_shell.d_res_limits 299s Found explicit loop category alias: s for reflns_shell 299s Target id: _geom_hbond.distance_ha 299s Found explicit loop category alias: g for geom_hbond 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Target id: _model_site.radius_bond 299s Found explicit loop category alias: m for model_site 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_type 299s Target id: _model_site.adp_matrix_beta 299s Found explicit loop category alias: m for model_site 299s Set sub_subject to atom_site 299s Set sub_subject to space_group_symop 299s Target id: _cell.orthogonal_matrix 299s Found explicit loop category alias: c for cell 299s Target id: _exptl_crystal.density_diffrn 299s Target id: _model_site.adp_eigen_system 299s Target id: _refine_diff.density_rms 299s Target id: geom_torsion 299s Syntax error at position 1410, line 11359 token =, value = 299s Surrounding text: .atom_site_label_1 = m1.label 299s .atom_site_label_2 *= m2.label 299s .atom_site_label_3 = m3.label 299s 299s Syntax error in method for geom_torsion; leaving as is 299s ("", 'SyntaxError()') 299s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 299s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 299s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 299s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 299s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 299s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 299s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 299s tok = call_errorfunc(self.errorfunc, errtoken, self) 299s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 299s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 299s r = errorfunc(token) 299s ^^^^^^^^^^^^^^^^ 299s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 299s raise SyntaxError 299s None 299s Target id: _atom_site.cartn_xyz 299s Found explicit loop category alias: a for atom_site 299s Target id: _atom_site_aniso.type_symbol 299s Target id: _atom_site_aniso.matrix_u 299s Found explicit loop category alias: a for atom_site_aniso 299s Target id: _atom_sites_cartn_transform.mat_31 299s Target id: _atom_type_scat.dispersion_real 299s Found explicit loop category alias: q for atom_type_scat 299s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 299s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 299s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 299s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 299s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 299s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 299s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 299s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 299s def SymLat (s,ciffile): 299s if s[0]==' ': 299s v = StarList([5,5,5]) 299s 299s else: 299s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 299s 299s SymLat = numpy.subtract(v,5) 299s 299s 299s return SymLat 299s 299s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 299s def SeitzFromJones (j,ciffile): 299s joneschrs = "123456xyz/,+- " 299s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 299s 299s axis = 0 299s 299s sign = 1 299s 299s inum = 0 299s 299s for i in range(0,numpy.subtract(len( j),1)+1,1): 299s c = j[i] 299s if c not in joneschrs: 299s print( 'illegal char in symmetry xyz') 299s 299s 299s if c==' ': 299s continue 299s 299s 299s if c==',': 299s axis = drel_runtime.aug_add(axis,1) 299s inum = 0 299s 299s sign = 1 299s 299s 299s elif c=='+': 299s sign = drel_runtime.drel_dot(+1,1) 299s 299s elif c=='-': 299s sign = drel_runtime.drel_dot(-1,1) 299s 299s elif c=='x': 299s s[axis,0] = sign 299s 299s elif c=='y': 299s s[axis,1] = sign 299s 299s elif c=='z': 299s s[axis,2] = sign 299s 299s else: 299s if inum==0: 299s m = int( c) 299s 299s if inum==1 and c!='/': 299s print( 'illegal num in symmetry xyz') 299s 299s 299s if inum==2: 299s n = int( c) 299s if n==5: 299s print( 'illegal translation in symmetry xyz') 299s 299s 299s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 299s 299s sign = 1 299s 299s 299s 299s inum = drel_runtime.aug_add(inum,1) 299s 299s 299s 299s 299s 299s SeitzFromJones = s 299s 299s 299s return SeitzFromJones 299s 299s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 299s def Closest (v,w,ciffile): 299s d = numpy.subtract(v,w) 299s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 299s 299s Closest = list( [drel_runtime.drel_add(v,t),t]) 299s 299s 299s return Closest 299s 299s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 299s def Symop (n,t,ciffile): 299s d = drel_runtime.drel_add(t,5) 299s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 299s 299s 299s return Symop 299s 299s Set sub_subject to space_group_symop 299s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 299s def SymEquiv (c,x,ciffile): 299s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 299s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 299s 299s 299s return SymEquiv 299s 299s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 299s def AtomType (s,ciffile): 299s m = len( s) 299s n = 1 299s 299s if m>1 and s[1] not in '0123456789': 299s n = 2 299s 299s 299s if m>2 and s[2] in '+-': 299s n = 3 299s 299s 299s if m>3 and s[3] in '+-': 299s n = 4 299s 299s 299s AtomType = s[0:n] 299s 299s 299s return AtomType 299s 299s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 299s def SymKey (s,ciffile): 299s if s=='.': 299s n = 1 299s 299s else: 299s n = int( s[0]) 299s 299s SymKey = n 299s 299s 299s return SymKey 299s 299s All recursive calls will set allow_defaults to False 299s Recursion watch: call stack: ['model_site'] 299s Aliases for model_site: [] 299s **Tried pullbacks, obtained for MODEL {} 299s Executing function for model_site: 299s names in cat = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.label_component_0', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 299s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site_aniso.U_23', '_atom_site.label'] 299s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 299s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 299s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 299s Executing function for _atom_site.fract_xyz: 299s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 299s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 299s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 299s Function passed variables 0.5505 0.6374 0.1605 299s Function passed variables 0.4009 0.5162 0.229 299s Function passed variables 0.2501 0.5707 0.6014 299s Function passed variables 0.417 0.693 0.4954 299s Function passed variables 0.3145 0.6704 0.6425 299s Function passed variables 0.2789 0.7488 0.8378 299s Function passed variables 0.3417 0.8529 0.8859 299s Function passed variables 0.4445 0.8778 0.7425 299s Function passed variables 0.4797 0.7975 0.5487 299s Function passed variables 0.4549 0.6092 0.2873 299s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 299s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 299s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 299s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 299s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 299s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 299s Aliases for _atom_sites_cartn_transform.matrix: [] 299s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 299s Executing function for _atom_sites_cartn_transform.matrix: 299s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 299s Aliases for _atom_sites_cartn_transform.mat_11: [] 299s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 299s Executing function for _atom_sites_cartn_transform.mat_11: 299s _cell.length_a: is_value False provide_value True value '11.520(12)' 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s Multiply 11.52 and 0.9998942911478927 299s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 299s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 299s Executing function for _cell.reciprocal_angle_gamma: 299s _cell.angle_alpha: is_value False provide_value True value '90.00000' 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s Multiply 6.123233995736766e-17 and -0.014539825647274367 299s _cell.angle_gamma: is_value False provide_value True value '90.00000' 299s _cell.angle_alpha: is_value False provide_value True value '90.00000' 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s Multiply 1.0 and 0.9998942911478927 299s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 299s Multiply 11.518782234023725 and 1.0 299s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 299s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 299s Aliases for _atom_sites_cartn_transform.mat_12: [] 299s Executing function for _atom_sites_cartn_transform.mat_12: 299s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 299s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 299s Aliases for _atom_sites_cartn_transform.mat_13: [] 299s Executing function for _atom_sites_cartn_transform.mat_13: 299s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 299s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 299s Aliases for _atom_sites_cartn_transform.mat_21: [] 299s Executing function for _atom_sites_cartn_transform.mat_21: 299s _cell.length_a: is_value False provide_value True value '11.520(12)' 299s Multiply -1 and 11.52 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s Multiply -11.52 and 0.9998942911478927 299s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 299s Multiply -11.518782234023725 and -1.6081226496766364e-16 299s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 299s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 299s Aliases for _atom_sites_cartn_transform.mat_22: [] 299s Executing function for _atom_sites_cartn_transform.mat_22: 299s _cell.length_b: is_value False provide_value True value '11.210(11)' 299s _cell.angle_alpha: is_value False provide_value True value '90.00000' 299s Multiply 11.21 and 1.0 299s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 299s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 299s Aliases for _atom_sites_cartn_transform.mat_23: [] 299s Executing function for _atom_sites_cartn_transform.mat_23: 299s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 299s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 299s Aliases for _atom_sites_cartn_transform.mat_31: [] 299s Executing function for _atom_sites_cartn_transform.mat_31: 299s _cell.length_a: is_value False provide_value True value '11.520(12)' 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s Multiply 11.52 and -0.014539825647274367 299s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 299s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 299s Aliases for _atom_sites_cartn_transform.mat_32: [] 299s Executing function for _atom_sites_cartn_transform.mat_32: 299s _cell.length_b: is_value False provide_value True value '11.210(11)' 299s _cell.angle_alpha: is_value False provide_value True value '90.00000' 299s Multiply 11.21 and 6.123233995736766e-17 299s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 299s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 299s Aliases for _atom_sites_cartn_transform.mat_33: [] 299s Executing function for _atom_sites_cartn_transform.mat_33: 299s _cell.length_c: is_value False provide_value True value '4.920(5)' 299s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 299s Set _atom_sites_cartn_transform.matrix to derived value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and [0.5505, 0.6374, 0.1605] 299s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 299s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 299s Executing function for _atom_site.type_symbol: 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s Function passed variables 'o1' 299s Function passed variables 'o2' 299s Function passed variables 'o3' 299s Function passed variables 'c1' 299s Function passed variables 'c2' 299s Function passed variables 'c3' 299s Function passed variables 'c4' 299s Function passed variables 'c5' 299s Function passed variables 'c6' 299s Function passed variables 'c7' 299s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 299s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 299s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s Keyed packet: ['o', 0, 15.999, 12.0] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 299s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 299s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 299s Derivation of _atom_type.radius_bond failed, None returned 299s Warning: no way of deriving item model_site, allow_defaults is False 299s All recursive calls will set allow_defaults to True 299s Recursion watch: call stack: ['model_site'] 299s Aliases for model_site: [] 299s **Tried pullbacks, obtained for MODEL {} 299s Executing function for model_site: 299s names in cat = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.label_component_0', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 299s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_23', '_atom_site.label'] 299s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 299s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s Keyed packet: ['o', 0, 15.999, 12.0] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 299s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 299s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 299s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 299s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 299s Executing function for _atom_type.radius_contact: 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s Function passed variables 0.74 299s Function passed variables 0.77 299s Function passed variables 0.37 299s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.symbol', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 299s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 299s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 299s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 299s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 299s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 299s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 299s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 299s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 299s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 299s **Tried pullbacks, obtained for geom {} 299s Set _geom.bond_distance_min to derived value 0.2 299s Removal Warning: [['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]:3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 299s 299s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 299s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 299s Set _geom.bond_distance_incr to derived value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.operation_xyz'] 299s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 299s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 299s Aliases for _space_group_symop.r: [] 299s Executing function for _space_group_symop.r: 299s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 299s Aliases for _space_group_symop.seitz_matrix: [] 299s Executing function for _space_group_symop.seitz_matrix: 299s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 299s Function passed variables '+x,+y,+z' 299s Multiply 1 and 1 299s Multiply 1 and 1 299s Multiply 1 and 1 299s Function passed variables '1/2-x,1/2+y,-z' 299s Multiply 1 and 1 299s Multiply -1 and 1 299s Multiply 1 and 1 299s Multiply 1 and 1 299s Multiply -1 and 1 299s Function passed variables '-x,-y,-z' 299s Multiply -1 and 1 299s Multiply -1 and 1 299s Multiply -1 and 1 299s Function passed variables '1/2+x,1/2-y,+z' 299s Multiply 1 and 1 299s Multiply 1 and 1 299s Multiply 1 and 1 299s Multiply -1 and 1 299s Multiply 1 and 1 299s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 299s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 299s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 299s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 299s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 299s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 299s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 299s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 299s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 299s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and array([0.5505, 0.6374, 0.1605]) 299s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 299s Aliases for _space_group_symop.t: [] 299s Executing function for _space_group_symop.t: 299s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s Function passed variables array([[1., 0., 0., 0.], 299s [0., 1., 0., 0.], 299s [0., 0., 1., 0.], 299s [0., 0., 0., 1.]]) 299s Function passed variables array([[-1. , 0. , 0. , 0.5], 299s [ 0. , 1. , 0. , 0.5], 299s [ 0. , 0. , -1. , 0. ], 299s [ 0. , 0. , 0. , 1. ]]) 299s Function passed variables array([[-1., 0., 0., 0.], 299s [ 0., -1., 0., 0.], 299s [ 0., 0., -1., 0.], 299s [ 0., 0., 0., 1.]]) 299s Function passed variables array([[ 1. , 0. , 0. , 0.5], 299s [ 0. , -1. , 0. , 0.5], 299s [ 0. , 0. , 1. , 0. ], 299s [ 0. , 0. , 0. , 1. ]]) 299s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 299s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 299s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 299s _geom.bond_distance_incr: is_value True provide_value True value 0.2 299s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 299s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 299s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Multiply array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 299s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 299s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 300s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 2] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 3] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 4] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 5] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 6] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 300s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 7] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 300s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 8] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 9] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 10] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 300s _geom.bond_distance_incr: is_value True provide_value True value 0.2 300s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 300s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 300s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[1., 0., 0.], 300s [0., 1., 0.], 300s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., 1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[-1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 300s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s Multiply array([[ 1., 0., 0.], 300s [ 0., -1., 0.], 300s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 300s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 300s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 300s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 300s Adding _model_site.label, found pre-existing names: [] 300s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 300s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 300s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 300s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label']} 300s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 300s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 300s _model_site.symop: is_value False provide_value True value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 300s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop']} 300s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 300s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 300s _model_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 300s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz']} 300s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.fract_xyz'] 300s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 300s _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 300s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz']} 300s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz'] 300s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 300s _model_site.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 300s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond']} 300s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.radius_bond'] 300s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 300s _model_site.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 300s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact']} 300s Adding _model_site.index, found pre-existing names: ['_model_site.radius_contact', '_model_site.cartn_xyz', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.radius_bond'] 300s _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 300s Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string 300s _model_site.index: is_value True provide_value True value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 300s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index']} 300s Adding _model_site.mole_index, found pre-existing names: ['_model_site.radius_contact', '_model_site.index', '_model_site.cartn_xyz', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.radius_bond'] 300s _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 300s Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string 300s _model_site.mole_index: is_value True provide_value True value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 300s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index', '_model_site.mole_index']} 300s Fixing item order for [] 300s Set model_site to derived value {'_model_site.label': ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'], '_model_site.symop': ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'], '_model_site.fract_xyz': [array([0.5505, 0.6374, 0.1605]), array([0.4549, 0.6092, 0.2873]), array([0.4009, 0.5162, 0.229 ]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.4797, 0.7975, 0.5487]), array([0.2501, 0.5707, 0.6014]), array([0.2789, 0.7488, 0.8378]), array([0.4445, 0.8778, 0.7425]), array([0.3417, 0.8529, 0.8859]), array([0.4009, 0.5162, 0.229 ]), array([0.2501, 0.5707, 0.6014]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.2789, 0.7488, 0.8378]), array([0.3417, 0.8529, 0.8859]), array([0.4445, 0.8778, 0.7425]), array([0.4797, 0.7975, 0.5487]), array([0.4549, 0.6092, 0.2873])], '_model_site.Cartn_xyz': [array([6.34108962, 7.145254 , 0.69745192]), array([5.23989404, 6.829132 , 1.3373208 ]), array([4.6178798 , 5.786602 , 1.05952973]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([5.52555984, 8.939975 , 2.61925483]), array([2.88084744, 6.397547 , 2.91699655]), array([3.21258837, 8.394048 , 4.07526059]), array([5.1200987 , 9.840138 , 3.57864679]), array([3.93596789, 9.561009 , 4.30139366]), array([4.6178798 , 5.786602 , 1.05952973]), array([2.88084744, 6.397547 , 2.91699655]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([3.21258837, 8.394048 , 4.07526059]), array([3.93596789, 9.561009 , 4.30139366]), array([5.1200987 , 9.840138 , 3.57864679]), array([5.52555984, 8.939975 , 2.61925483]), array([5.23989404, 6.829132 , 1.3373208 ])], '_model_site.radius_bond': [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77], '_model_site.radius_contact': [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02], '_model_site.index': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19], '_model_site.mole_index': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]} 300s **Updated block: 300s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 300s _chemical_formula.weight: is_value False provide_value False value '132.07' 300s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 300s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 300s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 300s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 300s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 300s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 300s _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 300s _cell.length_a: is_value False provide_value False value '11.520(12)' 300s _cell.length_b: is_value False provide_value False value '11.210(11)' 300s _cell.length_c: is_value False provide_value False value '4.920(5)' 300s _cell.angle_alpha: is_value False provide_value False value '90.00000' 300s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 300s _cell.angle_gamma: is_value False provide_value False value '90.00000' 300s _cell.volume: is_value False provide_value False value '635.3' 300s _cell.formula_units_z: is_value False provide_value False value '4' 300s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 300s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 300s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 300s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 300s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 300s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 300s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 300s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 300s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 300s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 300s Turning [0.74, 0.77, 0.37] into string 300s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 300s Turning [1.99, 2.02, 1.62] into string 300s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 300s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 300s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 300s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 300s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 300s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 300s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 300s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 300s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 300s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 300s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 300s _atom_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 300s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 300s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 300s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 300s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 300s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 300s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 300s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 300s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 300s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 300s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 300s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 300s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 300s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 300s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 300s Turning 90.00000000000001 into string 300s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 300s Turning 11.518782234023725 into string 300s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 300s Turning 0.0 into string 300s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 300s Turning 0.0 into string 300s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 300s Turning 1.8523614607226397e-15 into string 300s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 300s Turning 11.21 into string 300s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 300s Turning 0.0 into string 300s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 300s Turning -0.1674987914566007 into string 300s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 300s Turning 6.864145309220915e-16 into string 300s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 300s Turning 4.92 into string 300s _atom_sites_cartn_transform.matrix: is_value False provide_value False value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 300s _geom.bond_distance_min: is_value True provide_value False value 0.2 300s Turning 0.2 into string 300s _geom.bond_distance_incr: is_value True provide_value False value 0.2 300s Turning 0.2 into string 300s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 300s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 300s _model_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 300s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 300s _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 300s Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string 300s _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 300s Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string 300s _model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 300s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 300s _model_site.mole_index: is_value True provide_value False value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 300s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 300s 300s _chemical_formula.sum 'C7 H6 O3' 300s _chemical_formula.weight 132.07 300s _space_group.crystal_system monoclinic 300s _space_group.name_H-M_full P_1_21/a_1 300s _space_group.name_Hall -p_2yab 300s loop_ 300s _space_group_symop.operation_xyz 300s _space_group_symop.seitz_matrix 300s _space_group_symop.r 300s _space_group_symop.t 300s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 300s [0.0 1.0 0.0 0.0] 300s [0.0 0.0 1.0 0.0] 300s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 300s [0.0 1.0 0.0] 300s [0.0 0.0 1.0]] [0.0 0.0 0.0] 300s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 300s [0.0 1.0 0.0 0.5] 300s [0.0 0.0 -1.0 0.0] 300s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 300s [0.0 1.0 0.0] 300s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 300s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 300s [0.0 -1.0 0.0 0.0] 300s [0.0 0.0 -1.0 0.0] 300s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 300s [0.0 -1.0 0.0] 300s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 300s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 300s [0.0 -1.0 0.0 0.5] 300s [0.0 0.0 1.0 0.0] 300s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 300s [0.0 -1.0 0.0] 300s [0.0 0.0 1.0]] [0.5 0.5 0.0] 300s _cell.length_a 11.520(12) 300s _cell.length_b 11.210(11) 300s _cell.length_c 4.920(5) 300s _cell.angle_alpha 90.00000 300s _cell.angle_beta 90.8331(5) 300s _cell.angle_gamma 90.00000 300s _cell.volume 635.3 300s _cell.formula_units_Z 4 300s _exptl_crystal.density_diffrn 1.444 300s _exptl_crystal.density_meas 1.234 300s _diffrn_radiation.type 'Cu K\a' 300s loop_ 300s _diffrn_radiation_wavelength.id 300s _diffrn_radiation_wavelength.value 300s lambda1 1.5418 300s loop_ 300s _atom_type.symbol 300s _atom_type.oxidation_number 300s _atom_type.atomic_mass 300s _atom_type.number_in_cell 300s _atom_type.radius_bond 300s _atom_type.radius_contact 300s O 0 15.999 12 0.74 1.99 300s C 0 12.011 28 0.77 2.02 300s H 0 1.008 24 0.37 1.62 300s loop_ 300s _atom_type_scat.symbol 300s _atom_type_scat.dispersion_real 300s _atom_type_scat.dispersion_imag 300s _atom_type_scat.source 300s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 300s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 300s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 300s loop_ 300s _atom_site.label 300s _atom_site.fract_x 300s _atom_site.fract_y 300s _atom_site.fract_z 300s _atom_site.U_iso_or_equiv 300s _atom_site.adp_type 300s _atom_site.occupancy 300s _atom_site.fract_xyz 300s _atom_site.type_symbol 300s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 300s [0.5505 0.6374 0.1605] o 300s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 300s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 300s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 300s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 300s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 300s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 300s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 300s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 300s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 300s loop_ 300s _atom_site_aniso.label 300s _atom_site_aniso.U_11 300s _atom_site_aniso.U_22 300s _atom_site_aniso.U_33 300s _atom_site_aniso.U_12 300s _atom_site_aniso.U_13 300s _atom_site_aniso.U_23 300s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 300s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 300s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 300s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 300s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 300s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 300s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 300s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 300s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 300s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 300s loop_ 300s _refln.index_h 300s _refln.index_k 300s _refln.index_l 300s _refln.F_meas 300s _refln.F_calc 300s 0 0 3 26.557 23.993 300s 0 1 1 33.109 32.058 300s 1 1 1 9.008 6.604 300s _cell.reciprocal_angle_gamma 90.00000000000001 300s _atom_sites_cartn_transform.mat_11 11.518782234023725 300s _atom_sites_cartn_transform.mat_12 0.0 300s _atom_sites_cartn_transform.mat_13 0.0 300s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 300s _atom_sites_cartn_transform.mat_22 11.21 300s _atom_sites_cartn_transform.mat_23 0.0 300s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 300s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 300s _atom_sites_cartn_transform.mat_33 4.92 300s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 300s [1.8523614607226397e-15 11.21 0.0] 300s [-0.1674987914566007 6.864145309220915e-16 300s 4.92]] 300s _geom.bond_distance_min 0.2 300s _geom.bond_distance_incr 0.2 300s loop_ 300s _model_site.label 300s _model_site.symop 300s _model_site.fract_xyz 300s _model_site.Cartn_xyz 300s _model_site.radius_bond 300s _model_site.radius_contact 300s _model_site.index 300s _model_site.mole_index 300s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 300s 7.145254000000001 300s 0.6974519153031418] 0.74 1.99 300s 1 1 300s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 300s 1.3373207997663927] 0.77 2.02 2 1 300s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 300s 1.0595297345050492] 0.74 1.99 3 1 300s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 300s 2.3675210039625982] 0.77 2.02 4 1 300s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 300s 3.1084216300868994] 0.77 2.02 5 1 300s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 300s 2.619254829738269] 0.77 2.02 6 1 300s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 300s 2.9169965522567045] 0.74 1.99 7 1 300s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 300s 4.075260587062755] 0.77 2.02 8 1 300s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 300s 3.578646787197542] 0.77 2.02 9 1 300s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 300s 4.30139366295928] 0.77 2.02 10 1 300s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 300s 1.0595297345050492] 0.74 1.99 11 2 300s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 300s 2.9169965522567045] 0.74 1.99 12 3 300s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 300s 2.3675210039625982] 0.77 2.02 13 4 300s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 300s 3.1084216300868994] 0.77 2.02 14 5 300s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 300s 4.075260587062755] 0.77 2.02 15 6 300s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 300s 4.30139366295928] 0.77 2.02 16 7 300s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 300s 3.578646787197542] 0.77 2.02 17 8 300s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 300s 2.619254829738269] 0.77 2.02 18 9 300s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 302s 1.3373207997663927] 0.77 2.02 19 10 . 302s CIF_CORE3.0.06 is a DDLm dictionary 302s Import mode All applied to following frames 302s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 302s TEMPL_ATTR1.4.08 is a DDLm dictionary 302s Import mode All applied to following frames 302s [] 302s Loopable cats:[] 302s Expansion list:{} 302s Expansion cat/obj values: {} 302s Keys for categories{} 302s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 302s COM_VAL1.4.05 is a DDLm dictionary 302s Import mode All applied to following frames 302s [] 302s Loopable cats:[] 302s Expansion list:{} 302s Expansion cat/obj values: {} 302s Keys for categories{} 302s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 302s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 302s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 302s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 302s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 302s Doing full dictionary initialisation 302s Target id: _model_site.radius_contact 302s Found explicit loop category alias: m for model_site 302s Found category used as item tag: subscribing 302s Set sub_subject to atom_type 302s Target id: _cell.metric_tensor 302s Found explicit loop category alias: c for cell 302s Target id: _refln.b_calc 302s Target id: _geom_hbond.distance_dh 302s Found explicit loop category alias: g for geom_hbond 302s Found category used as item tag: subscribing 302s Set sub_subject to atom_site 302s Found category used as item tag: subscribing 302s Set sub_subject to atom_site 302s Target id: model_site 302s Found category used as item tag: subscribing 302s Set sub_subject to atom_type 302s Found category used as item tag: subscribing 302s Set sub_subject to atom_type 302s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 302s atomlist = list() 302s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_atom_site.label'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range1 = range(len(ciffile[__pycitems[0]])) 302s for __pi1 in __loop_range1: 302s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 302s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 302s 302s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 302s 302s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 302s 302s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 302s 302s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 302s 302s 302s molelist = list() 302s dmin = ciffile['_geom.bond_distance_min'] 302s m = 0 302s n = 0 302s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 302s if m1!=0: 302s continue 302s 302s m = drel_runtime.aug_add(m,1) 302s 302s n = drel_runtime.aug_add(n,1) 302s 302s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 302s 302s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 302s 302s while True: 302s connect = "no" 302s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 302s if m2!=m: 302s continue 302s 302s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 302s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 302s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_space_group_symop.id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range2 = range(len(ciffile[__pycitems[0]])) 302s for ns in __loop_range2: 302s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 302s bxyz,tran = Closest( axyz,a2,ciffile) 302s 302s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 302s 302s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 302s 302s if d>dmin and d %s' % repr(__pycitems)) 303s if len(__pycitems)==0: 303s __pydummy = ciffile['_model_site.label'] 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('After category creation, names in cat ->' + repr(__pycitems)) 303s 303s __loop_range1 = range(len(ciffile[__pycitems[0]])) 303s for i in __loop_range1: 303s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 303s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 303s print('names in cat = %s' % repr(__pyallitems)) 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('names in cat -> %s' % repr(__pycitems)) 303s if len(__pycitems)==0: 303s __pydummy = ciffile['_model_site.label'] 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('After category creation, names in cat ->' + repr(__pycitems)) 303s 303s __loop_range2 = range(len(ciffile[__pycitems[0]])) 303s for j in __loop_range2: 303s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 303s continue 303s 303s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 303s 303s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 303s continue 303s 303s 303s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 303s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 303s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 303s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 303s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 303s 303s 303s 303s 303s 303s 303s Target id: _cell.reciprocal_orthogonal_matrix 303s Target id: _cell.vector_b 303s Target id: _atom_site.site_symmetry_multiplicity 303s Found explicit loop category alias: a for atom_site 303s Target id: _refln.sin_theta_over_lambda 303s Found explicit loop category alias: r for refln 303s Target id: _refln.f_complex 303s Found explicit loop category alias: r for refln 303s Found category used as item tag: subscribing 303s Set sub_subject to atom_type_scat 303s Target id: _diffrn_reflns_transf_matrix.tij 303s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 303s Target id: _cell.convert_uiso_to_uij 303s Found explicit loop category alias: c for cell 303s Target id: _geom_angle.value 303s Found explicit loop category alias: a for geom_angle 303s Found category used as item tag: subscribing 303s Set sub_subject to atom_site 303s Target id: _atom_sites_cartn_transform.mat_13 303s Target id: _cell.volume 303s Found explicit loop category alias: c for cell 303s Target id: _geom_hbond.angle_dha 303s Found explicit loop category alias: a for geom_hbond 303s Found category used as item tag: subscribing 303s Set sub_subject to atom_site 303s Target id: _diffrn_reflns.limit_max 303s Found explicit loop category alias: t for diffrn_reflns 303s Target id: _cell.vector_a 303s Target id: _cell.reciprocal_angle_gamma 303s Found explicit loop category alias: c for cell 303s Target id: _atom_sites_cartn_transform.mat_12 303s Target id: _exptl_crystal_face.hkl 303s Found explicit loop category alias: f for exptl_crystal_face 303s Target id: _refine_diff.density_min 303s Target id: _reflns.limit_min 303s Found explicit loop category alias: t for reflns 303s Target id: _space_group_symop.seitz_matrix 303s Target id: _diffrn_orient_matrix.ubij 303s Found explicit loop category alias: o for diffrn_orient_matrix 303s Target id: _geom_contact.distance 303s Found explicit loop category alias: c for geom_contact 303s Found category used as item tag: subscribing 303s Set sub_subject to atom_site 303s Target id: _cell.reciprocal_length_a 303s Target id: _model_site.type_symbol 303s Target id: _cell.reciprocal_metric_tensor 303s Found explicit loop category alias: c for cell 303s Target id: _cell_measurement_refln.hkl 303s Found explicit loop category alias: c for cell_measurement_refln 303s Target id: _atom_type_scat.cromer_mann_coeffs 303s Found explicit loop category alias: t for atom_type_scat 303s Target id: _refln.intensity_calc 303s Target id: _atom_site.type_symbol 303s Target id: _reflns.limit_max 303s Found explicit loop category alias: t for reflns 303s Target id: _refine_diff.density_max 303s Target id: _diffrn_refln.hkl 303s Found explicit loop category alias: a for diffrn_refln 303s Target id: _atom_type.key 303s Target id: _refln.form_factor_table 303s Found explicit loop category alias: r for refln 303s Target id: _atom_sites_cartn_transform.mat_11 303s Target id: _cell.vector_c 303s Target id: _refln.f_squared_meas 303s Target id: _refine_ls.f_calc_precision 303s Target id: _space_group_symop.id 303s Target id: _exptl_crystal.f_000 303s Target id: _atom_type_scat.dispersion 303s Found explicit loop category alias: s for atom_type_scat 303s Target id: _cell.convert_uij_to_betaij 303s Found explicit loop category alias: c for cell 303s Target id: _cell.reciprocal_vector_b 303s Found explicit loop category alias: c for cell 303s Target id: _refln.hkl 303s Found explicit loop category alias: r for refln 303s Target id: _cell.reciprocal_length_b 303s Target id: _atom_sites_cartn_transform.mat_32 303s Target id: _refln.phase_calc 303s Target id: _model_site.cartn_xyz 303s Found explicit loop category alias: m for model_site 303s Target id: _refln.b_meas 303s Target id: _atom_site.tensor_beta 303s Found explicit loop category alias: a for atom_site 303s Target id: _space_group.multiplicity 303s Target id: geom_angle 303s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 303s dmin = ciffile['_geom.bond_distance_min'] 303s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 303s print('names in cat = %s' % repr(__pyallitems)) 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('names in cat -> %s' % repr(__pycitems)) 303s if len(__pycitems)==0: 303s __pydummy = ciffile['_model_site.label'] 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('After category creation, names in cat ->' + repr(__pycitems)) 303s 303s __loop_range1 = range(len(ciffile[__pycitems[0]])) 303s for i in __loop_range1: 303s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 303s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 303s print('names in cat = %s' % repr(__pyallitems)) 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('names in cat -> %s' % repr(__pycitems)) 303s if len(__pycitems)==0: 303s __pydummy = ciffile['_model_site.label'] 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('After category creation, names in cat ->' + repr(__pycitems)) 303s 303s __loop_range2 = range(len(ciffile[__pycitems[0]])) 303s for j in __loop_range2: 303s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 303s continue 303s 303s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 303s 303s d1 = numpy.linalg.norm( v1) 303s 303s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 303s continue 303s 303s 303s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 303s 303s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 303s print('names in cat = %s' % repr(__pyallitems)) 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('names in cat -> %s' % repr(__pycitems)) 303s if len(__pycitems)==0: 303s __pydummy = ciffile['_model_site.label'] 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('After category creation, names in cat ->' + repr(__pycitems)) 303s 303s __loop_range3 = range(len(ciffile[__pycitems[0]])) 303s __loop_range3 = [a for a in __loop_range3 if a > j] 303s for k in __loop_range3: 303s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 303s continue 303s 303s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 303s 303s d2 = numpy.linalg.norm( v2) 303s 303s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 303s continue 303s 303s 303s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 303s 303s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 303s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 303s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 303s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 303s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 303s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 303s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 303s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 303s 303s 303s 303s 303s 303s 303s 303s 303s Target id: _cell.reciprocal_vector_c 303s Found explicit loop category alias: c for cell 303s Target id: _cell.reciprocal_vector_a 303s Found explicit loop category alias: c for cell 303s Target id: _refln.f_meas 303s Target id: _atom_sites_cartn_transform.mat_22 303s Target id: _refln.f_squared_calc 303s Target id: _cell.atomic_mass 303s Target id: _geom_bond.distance 303s Found explicit loop category alias: b for geom_bond 303s Found category used as item tag: subscribing 303s Set sub_subject to atom_site 303s Target id: _atom_sites_fract_transform.matrix 303s Found explicit loop category alias: a for atom_sites_fract_transform 303s Target id: _cell.reciprocal_length_c 303s Target id: atom_type 303s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 303s typelist = list() 303s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 303s print('names in cat = %s' % repr(__pyallitems)) 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('names in cat -> %s' % repr(__pycitems)) 303s if len(__pycitems)==0: 303s __pydummy = ciffile['_atom_site.label'] 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('After category creation, names in cat ->' + repr(__pycitems)) 303s 303s __loop_range1 = range(len(ciffile[__pycitems[0]])) 303s for __pi1 in __loop_range1: 303s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 303s if type not in typelist: 303s typelist = drel_runtime.aug_append(typelist,type) 303s 303s 303s 303s for type in copy(typelist): 303s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 303s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 303s 303s 303s 303s Target id: _cell.reciprocal_angle_alpha 303s Found explicit loop category alias: c for cell 303s Target id: _exptl_crystal.colour 303s Target id: _refln.f_squared_meas_su 303s Target id: _space_group_symop.r 303s Target id: _model_site.fract_xyz 303s Found explicit loop category alias: m for model_site 303s Found category used as item tag: subscribing 303s Set sub_subject to atom_site 303s Target id: _space_group.crystal_system 303s Target id: _atom_type_scat.hi_ang_fox_coeffs 303s Found explicit loop category alias: t for atom_type_scat 303s Target id: _refln.f_meas_su 303s Target id: _diffrn_orient_refln.hkl 303s Found explicit loop category alias: a for diffrn_orient_refln 303s Target id: geom_contact 303s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 303s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 303s print('names in cat = %s' % repr(__pyallitems)) 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('names in cat -> %s' % repr(__pycitems)) 303s if len(__pycitems)==0: 303s __pydummy = ciffile['_model_site.label'] 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('After category creation, names in cat ->' + repr(__pycitems)) 303s 303s __loop_range1 = range(len(ciffile[__pycitems[0]])) 303s for __pi1 in __loop_range1: 303s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 303s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 303s 303s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 303s print('names in cat = %s' % repr(__pyallitems)) 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('names in cat -> %s' % repr(__pycitems)) 303s if len(__pycitems)==0: 303s __pydummy = ciffile['_model_site.label'] 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('After category creation, names in cat ->' + repr(__pycitems)) 303s 303s __loop_range2 = range(len(ciffile[__pycitems[0]])) 303s for __pi2 in __loop_range2: 303s if ciffile["_model_site.symop"][__pi2]!='1_555': 303s continue 303s 303s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 303s 303s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 303s 303s label = ciffile["_model_site.label"][__pi2] 303s 303s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 303s print('names in cat = %s' % repr(__pyallitems)) 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('names in cat -> %s' % repr(__pycitems)) 303s if len(__pycitems)==0: 303s __pydummy = ciffile['_space_group_symop.id'] 303s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 303s print('After category creation, names in cat ->' + repr(__pycitems)) 303s 303s __loop_range3 = range(len(ciffile[__pycitems[0]])) 303s for ns in __loop_range3: 303s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 303s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 303s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 303s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 303s tran = list( StarList([i,j,k])) 303s bxyz = drel_runtime.drel_add(axyz,tran) 303s 303s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 303s 303s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 303s 303s if dradc: 303s continue 303s 303s 303s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 303s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 303s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 303s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 303s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 303s 303s 303s 303s 303s 303s 303s 303s 303s 303s 303s 303s 303s Target id: _atom_sites_cartn_transform.mat_21 303s Target id: _refln.a_meas 303s Target id: _atom_site_aniso.matrix_b 303s Found explicit loop category alias: a for atom_site_aniso 303s Target id: _geom_hbond.distance_da 303s Found explicit loop category alias: g for geom_hbond 303s Found category used as item tag: subscribing 303s Set sub_subject to atom_site 303s Found category used as item tag: subscribing 303s Set sub_subject to atom_site 303s Target id: _atom_type.number_in_cell 303s Found explicit loop category alias: t for atom_type 303s Target id: _refln.f_calc 303s Target id: _space_group_symop.rt 303s Target id: _reflns_shell.d_res_limits 303s Found explicit loop category alias: s for reflns_shell 303s Target id: _geom_hbond.distance_ha 303s Found explicit loop category alias: g for geom_hbond 303s Found category used as item tag: subscribing 303s Set sub_subject to atom_site 303s Found category used as item tag: subscribing 303s Set sub_subject to atom_site 303s Target id: _model_site.radius_bond 303s Found explicit loop category alias: m for model_site 303s Found category used as item tag: subscribing 303s Set sub_subject to atom_type 303s Target id: _model_site.adp_matrix_beta 303s Found explicit loop category alias: m for model_site 303s Set sub_subject to atom_site 303s Set sub_subject to space_group_symop 303s Target id: _cell.orthogonal_matrix 303s Found explicit loop category alias: c for cell 303s Target id: _exptl_crystal.density_diffrn 303s Target id: _model_site.adp_eigen_system 303s Target id: _refine_diff.density_rms 303s Target id: geom_torsion 303s Syntax error at position 1410, line 17413 token =, value = 303s Surrounding text: .atom_site_label_1 = m1.label 303s .atom_site_label_2 *= m2.label 303s .atom_site_label_3 = m3.label 303s 303s Syntax error in method for geom_torsion; leaving as is 303s ("", 'SyntaxError()') 303s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 303s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 303s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 303s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 303s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 303s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 303s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 303s tok = call_errorfunc(self.errorfunc, errtoken, self) 303s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 303s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 303s r = errorfunc(token) 303s ^^^^^^^^^^^^^^^^ 303s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 303s raise SyntaxError 303s None 303s Target id: _atom_site.cartn_xyz 303s Found explicit loop category alias: a for atom_site 303s Target id: _atom_site_aniso.type_symbol 303s Target id: _atom_site_aniso.matrix_u 303s Found explicit loop category alias: a for atom_site_aniso 303s Target id: _atom_sites_cartn_transform.mat_31 303s Target id: _atom_type_scat.dispersion_real 303s Found explicit loop category alias: q for atom_type_scat 303s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 303s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 303s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 303s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 303s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 303s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 303s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 303s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 303s def SymLat (s,ciffile): 303s if s[0]==' ': 303s v = StarList([5,5,5]) 303s 303s else: 303s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 303s 303s SymLat = numpy.subtract(v,5) 303s 303s 303s return SymLat 303s 303s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 303s def SeitzFromJones (j,ciffile): 303s joneschrs = "123456xyz/,+- " 303s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 303s 303s axis = 0 303s 303s sign = 1 303s 303s inum = 0 303s 303s for i in range(0,numpy.subtract(len( j),1)+1,1): 303s c = j[i] 303s if c not in joneschrs: 303s print( 'illegal char in symmetry xyz') 303s 303s 303s if c==' ': 303s continue 303s 303s 303s if c==',': 303s axis = drel_runtime.aug_add(axis,1) 303s inum = 0 303s 303s sign = 1 303s 303s 303s elif c=='+': 303s sign = drel_runtime.drel_dot(+1,1) 303s 303s elif c=='-': 303s sign = drel_runtime.drel_dot(-1,1) 303s 303s elif c=='x': 303s s[axis,0] = sign 303s 303s elif c=='y': 303s s[axis,1] = sign 303s 303s elif c=='z': 303s s[axis,2] = sign 303s 303s else: 303s if inum==0: 303s m = int( c) 303s 303s if inum==1 and c!='/': 303s print( 'illegal num in symmetry xyz') 303s 303s 303s if inum==2: 303s n = int( c) 303s if n==5: 303s print( 'illegal translation in symmetry xyz') 303s 303s 303s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 303s 303s sign = 1 303s 303s 303s 303s inum = drel_runtime.aug_add(inum,1) 303s 303s 303s 303s 303s 303s SeitzFromJones = s 303s 303s 303s return SeitzFromJones 304s . 304s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 304s def Closest (v,w,ciffile): 304s d = numpy.subtract(v,w) 304s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 304s 304s Closest = list( [drel_runtime.drel_add(v,t),t]) 304s 304s 304s return Closest 304s 304s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 304s def Symop (n,t,ciffile): 304s d = drel_runtime.drel_add(t,5) 304s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 304s 304s 304s return Symop 304s 304s Set sub_subject to space_group_symop 304s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 304s def SymEquiv (c,x,ciffile): 304s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 304s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 304s 304s 304s return SymEquiv 304s 304s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 304s def AtomType (s,ciffile): 304s m = len( s) 304s n = 1 304s 304s if m>1 and s[1] not in '0123456789': 304s n = 2 304s 304s 304s if m>2 and s[2] in '+-': 304s n = 3 304s 304s 304s if m>3 and s[3] in '+-': 304s n = 4 304s 304s 304s AtomType = s[0:n] 304s 304s 304s return AtomType 304s 304s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 304s def SymKey (s,ciffile): 304s if s=='.': 304s n = 1 304s 304s else: 304s n = int( s[0]) 304s 304s SymKey = n 304s 304s 304s return SymKey 304s 304s _cell.volume: is_value False provide_value False value '635.3' 304s All recursive calls will set allow_defaults to False 304s Recursion watch: call stack: ['_cell.volume'] 304s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 304s Executing function for _cell.volume: 304s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 304s Aliases for _cell.vector_a: [] 304s Executing function for _cell.vector_a: 304s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 304s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 304s Executing function for _cell.orthogonal_matrix: 304s _cell.length_a: is_value False provide_value True value '11.520(12)' 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s Multiply 11.52 and 0.9998942911478927 304s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 304s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 304s Executing function for _cell.reciprocal_angle_gamma: 304s _cell.angle_alpha: is_value False provide_value True value '90.00000' 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s Multiply 6.123233995736766e-17 and -0.014539825647274367 304s _cell.angle_gamma: is_value False provide_value True value '90.00000' 304s _cell.angle_alpha: is_value False provide_value True value '90.00000' 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s Multiply 1.0 and 0.9998942911478927 304s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 304s Multiply 11.518782234023725 and 1.0 304s _cell.length_a: is_value False provide_value True value '11.520(12)' 304s Multiply -1 and 11.52 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s Multiply -11.52 and 0.9998942911478927 304s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 304s Multiply -11.518782234023725 and -1.6081226496766364e-16 304s _cell.length_b: is_value False provide_value True value '11.210(11)' 304s _cell.angle_alpha: is_value False provide_value True value '90.00000' 304s Multiply 11.21 and 1.0 304s _cell.length_a: is_value False provide_value True value '11.520(12)' 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s Multiply 11.52 and -0.014539825647274367 304s _cell.length_b: is_value False provide_value True value '11.210(11)' 304s _cell.angle_alpha: is_value False provide_value True value '90.00000' 304s Multiply 11.21 and 6.123233995736766e-17 304s _cell.length_c: is_value False provide_value True value '4.920(5)' 304s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 304s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 304s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 304s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 304s Aliases for _cell.vector_b: [] 304s Executing function for _cell.vector_b: 304s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 304s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 304s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 304s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 304s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 304s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 304s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 304s Executing function for _cell.vector_c: 304s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 304s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 304s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 304s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 304s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 304s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 304s Set _cell.volume to derived value 635.2977003095574 304s Result: 635.2977003095574 Target: '635.3' 304s CIF_CORE3.0.06 is a DDLm dictionary 304s Import mode All applied to following frames 305s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 305s TEMPL_ATTR1.4.08 is a DDLm dictionary 305s Import mode All applied to following frames 305s [] 305s Loopable cats:[] 305s Expansion list:{} 305s Expansion cat/obj values: {} 305s Keys for categories{} 305s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 305s COM_VAL1.4.05 is a DDLm dictionary 305s Import mode All applied to following frames 305s [] 305s Loopable cats:[] 305s Expansion list:{} 305s Expansion cat/obj values: {} 305s Keys for categories{} 305s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 305s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 305s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 305s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 305s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 305s Doing full dictionary initialisation 305s Target id: _model_site.radius_contact 305s Found explicit loop category alias: m for model_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_type 305s Target id: _cell.metric_tensor 305s Found explicit loop category alias: c for cell 305s Target id: _refln.b_calc 305s Target id: _geom_hbond.distance_dh 305s Found explicit loop category alias: g for geom_hbond 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: model_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_type 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_type 305s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 305s atomlist = list() 305s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_atom_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range1 = range(len(ciffile[__pycitems[0]])) 305s for __pi1 in __loop_range1: 305s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 305s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 305s 305s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 305s 305s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 305s 305s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 305s 305s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 305s 305s 305s molelist = list() 305s dmin = ciffile['_geom.bond_distance_min'] 305s m = 0 305s n = 0 305s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 305s if m1!=0: 305s continue 305s 305s m = drel_runtime.aug_add(m,1) 305s 305s n = drel_runtime.aug_add(n,1) 305s 305s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 305s 305s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 305s 305s while True: 305s connect = "no" 305s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 305s if m2!=m: 305s continue 305s 305s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 305s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 305s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_space_group_symop.id'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range2 = range(len(ciffile[__pycitems[0]])) 305s for ns in __loop_range2: 305s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 305s bxyz,tran = Closest( axyz,a2,ciffile) 305s 305s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 305s 305s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 305s 305s if d>dmin and d %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range1 = range(len(ciffile[__pycitems[0]])) 305s for i in __loop_range1: 305s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 305s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range2 = range(len(ciffile[__pycitems[0]])) 305s for j in __loop_range2: 305s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 305s continue 305s 305s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 305s 305s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 305s continue 305s 305s 305s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 305s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 305s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 305s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 305s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 305s 305s 305s 305s 305s 305s 305s Target id: _cell.reciprocal_orthogonal_matrix 305s Target id: _cell.vector_b 305s Target id: _atom_site.site_symmetry_multiplicity 305s Found explicit loop category alias: a for atom_site 305s Target id: _refln.sin_theta_over_lambda 305s Found explicit loop category alias: r for refln 305s Target id: _refln.f_complex 305s Found explicit loop category alias: r for refln 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_type_scat 305s Target id: _diffrn_reflns_transf_matrix.tij 305s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 305s Target id: _cell.convert_uiso_to_uij 305s Found explicit loop category alias: c for cell 305s Target id: _geom_angle.value 305s Found explicit loop category alias: a for geom_angle 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _atom_sites_cartn_transform.mat_13 305s Target id: _cell.volume 305s Found explicit loop category alias: c for cell 305s Target id: _geom_hbond.angle_dha 305s Found explicit loop category alias: a for geom_hbond 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _diffrn_reflns.limit_max 305s Found explicit loop category alias: t for diffrn_reflns 305s Target id: _cell.vector_a 305s Target id: _cell.reciprocal_angle_gamma 305s Found explicit loop category alias: c for cell 305s Target id: _atom_sites_cartn_transform.mat_12 305s Target id: _exptl_crystal_face.hkl 305s Found explicit loop category alias: f for exptl_crystal_face 305s Target id: _refine_diff.density_min 305s Target id: _reflns.limit_min 305s Found explicit loop category alias: t for reflns 305s Target id: _space_group_symop.seitz_matrix 305s Target id: _diffrn_orient_matrix.ubij 305s Found explicit loop category alias: o for diffrn_orient_matrix 305s Target id: _geom_contact.distance 305s Found explicit loop category alias: c for geom_contact 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _cell.reciprocal_length_a 305s Target id: _model_site.type_symbol 305s Target id: _cell.reciprocal_metric_tensor 305s Found explicit loop category alias: c for cell 305s Target id: _cell_measurement_refln.hkl 305s Found explicit loop category alias: c for cell_measurement_refln 305s Target id: _atom_type_scat.cromer_mann_coeffs 305s Found explicit loop category alias: t for atom_type_scat 305s Target id: _refln.intensity_calc 305s Target id: _atom_site.type_symbol 305s Target id: _reflns.limit_max 305s Found explicit loop category alias: t for reflns 305s Target id: _refine_diff.density_max 305s Target id: _diffrn_refln.hkl 305s Found explicit loop category alias: a for diffrn_refln 305s Target id: _atom_type.key 305s Target id: _refln.form_factor_table 305s Found explicit loop category alias: r for refln 305s Target id: _atom_sites_cartn_transform.mat_11 305s Target id: _cell.vector_c 305s Target id: _refln.f_squared_meas 305s Target id: _refine_ls.f_calc_precision 305s Target id: _space_group_symop.id 305s Target id: _exptl_crystal.f_000 305s Target id: _atom_type_scat.dispersion 305s Found explicit loop category alias: s for atom_type_scat 305s Target id: _cell.convert_uij_to_betaij 305s Found explicit loop category alias: c for cell 305s Target id: _cell.reciprocal_vector_b 305s Found explicit loop category alias: c for cell 305s Target id: _refln.hkl 305s Found explicit loop category alias: r for refln 305s Target id: _cell.reciprocal_length_b 305s Target id: _atom_sites_cartn_transform.mat_32 305s Target id: _refln.phase_calc 305s Target id: _model_site.cartn_xyz 305s Found explicit loop category alias: m for model_site 305s Target id: _refln.b_meas 305s Target id: _atom_site.tensor_beta 305s Found explicit loop category alias: a for atom_site 305s Target id: _space_group.multiplicity 305s Target id: geom_angle 305s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 305s dmin = ciffile['_geom.bond_distance_min'] 305s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range1 = range(len(ciffile[__pycitems[0]])) 305s for i in __loop_range1: 305s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 305s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range2 = range(len(ciffile[__pycitems[0]])) 305s for j in __loop_range2: 305s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 305s continue 305s 305s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 305s 305s d1 = numpy.linalg.norm( v1) 305s 305s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 305s continue 305s 305s 305s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 305s 305s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range3 = range(len(ciffile[__pycitems[0]])) 305s __loop_range3 = [a for a in __loop_range3 if a > j] 305s for k in __loop_range3: 305s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 305s continue 305s 305s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 305s 305s d2 = numpy.linalg.norm( v2) 305s 305s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 305s continue 305s 305s 305s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 305s 305s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 305s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 305s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 305s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 305s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 305s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 305s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 305s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 305s 305s 305s 305s 305s 305s 305s 305s 305s Target id: _cell.reciprocal_vector_c 305s Found explicit loop category alias: c for cell 305s Target id: _cell.reciprocal_vector_a 305s Found explicit loop category alias: c for cell 305s Target id: _refln.f_meas 305s Target id: _atom_sites_cartn_transform.mat_22 305s Target id: _refln.f_squared_calc 305s Target id: _cell.atomic_mass 305s Target id: _geom_bond.distance 305s Found explicit loop category alias: b for geom_bond 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _atom_sites_fract_transform.matrix 305s Found explicit loop category alias: a for atom_sites_fract_transform 305s Target id: _cell.reciprocal_length_c 305s Target id: atom_type 305s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 305s typelist = list() 305s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_atom_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range1 = range(len(ciffile[__pycitems[0]])) 305s for __pi1 in __loop_range1: 305s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 305s if type not in typelist: 305s typelist = drel_runtime.aug_append(typelist,type) 305s 305s 305s 305s for type in copy(typelist): 305s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 305s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 305s 305s 305s 305s Target id: _cell.reciprocal_angle_alpha 305s Found explicit loop category alias: c for cell 305s Target id: _exptl_crystal.colour 305s Target id: _refln.f_squared_meas_su 305s Target id: _space_group_symop.r 305s Target id: _model_site.fract_xyz 305s Found explicit loop category alias: m for model_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _space_group.crystal_system 305s Target id: _atom_type_scat.hi_ang_fox_coeffs 305s Found explicit loop category alias: t for atom_type_scat 305s Target id: _refln.f_meas_su 305s Target id: _diffrn_orient_refln.hkl 305s Found explicit loop category alias: a for diffrn_orient_refln 305s Target id: geom_contact 305s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 305s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range1 = range(len(ciffile[__pycitems[0]])) 305s for __pi1 in __loop_range1: 305s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 305s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 305s 305s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range2 = range(len(ciffile[__pycitems[0]])) 305s for __pi2 in __loop_range2: 305s if ciffile["_model_site.symop"][__pi2]!='1_555': 305s continue 305s 305s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 305s 305s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 305s 305s label = ciffile["_model_site.label"][__pi2] 305s 305s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_space_group_symop.id'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range3 = range(len(ciffile[__pycitems[0]])) 305s for ns in __loop_range3: 305s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 305s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 305s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 305s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 305s tran = list( StarList([i,j,k])) 305s bxyz = drel_runtime.drel_add(axyz,tran) 305s 305s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 305s 305s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 305s 305s if dradc: 305s continue 305s 305s 305s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 305s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 305s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 305s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 305s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 305s 305s 305s 305s 305s 305s 305s 305s 305s 305s 305s 305s 305s Target id: _atom_sites_cartn_transform.mat_21 305s Target id: _refln.a_meas 305s Target id: _atom_site_aniso.matrix_b 305s Found explicit loop category alias: a for atom_site_aniso 305s Target id: _geom_hbond.distance_da 305s Found explicit loop category alias: g for geom_hbond 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _atom_type.number_in_cell 305s Found explicit loop category alias: t for atom_type 305s Target id: _refln.f_calc 305s Target id: _space_group_symop.rt 305s Target id: _reflns_shell.d_res_limits 305s Found explicit loop category alias: s for reflns_shell 305s Target id: _geom_hbond.distance_ha 305s Found explicit loop category alias: g for geom_hbond 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _model_site.radius_bond 305s Found explicit loop category alias: m for model_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_type 305s Target id: _model_site.adp_matrix_beta 305s Found explicit loop category alias: m for model_site 305s Set sub_subject to atom_site 305s Set sub_subject to space_group_symop 305s Target id: _cell.orthogonal_matrix 305s Found explicit loop category alias: c for cell 305s Target id: _exptl_crystal.density_diffrn 305s Target id: _model_site.adp_eigen_system 305s Target id: _refine_diff.density_rms 305s Target id: geom_torsion 305s Syntax error at position 1410, line 23467 token =, value = 305s Surrounding text: .atom_site_label_1 = m1.label 305s .atom_site_label_2 *= m2.label 305s .atom_site_label_3 = m3.label 305s 305s Syntax error in method for geom_torsion; leaving as is 305s ("", 'SyntaxError()') 305s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 305s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 305s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 305s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 305s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 305s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 305s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 305s tok = call_errorfunc(self.errorfunc, errtoken, self) 305s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 305s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 305s r = errorfunc(token) 305s ^^^^^^^^^^^^^^^^ 305s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 305s raise SyntaxError 305s None 305s Target id: _atom_site.cartn_xyz 305s Found explicit loop category alias: a for atom_site 305s Target id: _atom_site_aniso.type_symbol 305s Target id: _atom_site_aniso.matrix_u 305s Found explicit loop category alias: a for atom_site_aniso 305s Target id: _atom_sites_cartn_transform.mat_31 305s Target id: _atom_type_scat.dispersion_real 305s Found explicit loop category alias: q for atom_type_scat 305s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 305s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 305s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 305s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 305s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 305s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 305s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 305s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 305s def SymLat (s,ciffile): 305s if s[0]==' ': 305s v = StarList([5,5,5]) 305s 305s else: 305s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 305s 305s SymLat = numpy.subtract(v,5) 305s 305s 305s return SymLat 305s 305s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 305s def SeitzFromJones (j,ciffile): 305s joneschrs = "123456xyz/,+- " 305s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 305s 305s axis = 0 305s 305s sign = 1 305s 305s inum = 0 305s 305s for i in range(0,numpy.subtract(len( j),1)+1,1): 305s c = j[i] 305s if c not in joneschrs: 305s print( 'illegal char in symmetry xyz') 305s 305s 305s if c==' ': 305s continue 305s 305s 305s if c==',': 305s axis = drel_runtime.aug_add(axis,1) 305s inum = 0 305s 305s sign = 1 305s 305s 305s elif c=='+': 305s sign = drel_runtime.drel_dot(+1,1) 305s 305s elif c=='-': 305s sign = drel_runtime.drel_dot(-1,1) 305s 305s elif c=='x': 305s s[axis,0] = sign 305s 305s elif c=='y': 305s s[axis,1] = sign 305s 305s elif c=='z': 305s s[axis,2] = sign 305s 305s else: 305s if inum==0: 305s m = int( c) 305s 305s if inum==1 and c!='/': 305s print( 'illegal num in symmetry xyz') 305s 305s 305s if inum==2: 305s n = int( c) 305s if n==5: 305s print( 'illegal translation in symmetry xyz') 305s 305s 305s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 305s 305s sign = 1 305s 305s 305s 305s inum = drel_runtime.aug_add(inum,1) 305s 305s 305s 305s 305s 305s SeitzFromJones = s 305s 305s 305s return SeitzFromJones 307s . 307s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 307s def Closest (v,w,ciffile): 307s d = numpy.subtract(v,w) 307s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 307s 307s Closest = list( [drel_runtime.drel_add(v,t),t]) 307s 307s 307s return Closest 307s 307s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 307s def Symop (n,t,ciffile): 307s d = drel_runtime.drel_add(t,5) 307s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 307s 307s 307s return Symop 307s 307s Set sub_subject to space_group_symop 307s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 307s def SymEquiv (c,x,ciffile): 307s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 307s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 307s 307s 307s return SymEquiv 307s 307s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 307s def AtomType (s,ciffile): 307s m = len( s) 307s n = 1 307s 307s if m>1 and s[1] not in '0123456789': 307s n = 2 307s 307s 307s if m>2 and s[2] in '+-': 307s n = 3 307s 307s 307s if m>3 and s[3] in '+-': 307s n = 4 307s 307s 307s AtomType = s[0:n] 307s 307s 307s return AtomType 307s 307s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 307s def SymKey (s,ciffile): 307s if s=='.': 307s n = 1 307s 307s else: 307s n = int( s[0]) 307s 307s SymKey = n 307s 307s 307s return SymKey 307s 307s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 307s All recursive calls will set allow_defaults to False 307s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 307s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 307s Executing function for _exptl_crystal.density_diffrn: 307s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 307s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 307s Executing function for _cell.atomic_mass: 307s names in cat = {'_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.radius_contact', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.length_neutron', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo'} 307s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.symbol'] 307s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 307s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 307s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 307s Multiply 12.0 and 15.999 307s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 307s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 307s Multiply 28.0 and 12.011 307s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 307s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 307s Multiply 24.0 and 1.008 307s Set _cell.atomic_mass to derived value 552.488 307s Multiply 1.6605 and 552.488 307s _cell.volume: is_value False provide_value True value '635.3' 307s Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 307s Result: 1.4440521391468601 Target: '1.444' 307s CIF_CORE3.0.06 is a DDLm dictionary 307s Import mode All applied to following frames 307s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 307s TEMPL_ATTR1.4.08 is a DDLm dictionary 307s Import mode All applied to following frames 307s [] 307s Loopable cats:[] 307s Expansion list:{} 307s Expansion cat/obj values: {} 307s Keys for categories{} 307s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 307s COM_VAL1.4.05 is a DDLm dictionary 307s Import mode All applied to following frames 307s [] 307s Loopable cats:[] 307s Expansion list:{} 307s Expansion cat/obj values: {} 307s Keys for categories{} 307s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 307s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 307s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 307s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 308s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 308s Doing full dictionary initialisation 308s Target id: _model_site.radius_contact 308s Found explicit loop category alias: m for model_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type 308s Target id: _cell.metric_tensor 308s Found explicit loop category alias: c for cell 308s Target id: _refln.b_calc 308s Target id: _geom_hbond.distance_dh 308s Found explicit loop category alias: g for geom_hbond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: model_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type 308s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 308s atomlist = list() 308s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_atom_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 308s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 308s 308s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 308s 308s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 308s 308s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 308s 308s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 308s 308s 308s molelist = list() 308s dmin = ciffile['_geom.bond_distance_min'] 308s m = 0 308s n = 0 308s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 308s if m1!=0: 308s continue 308s 308s m = drel_runtime.aug_add(m,1) 308s 308s n = drel_runtime.aug_add(n,1) 308s 308s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 308s 308s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 308s 308s while True: 308s connect = "no" 308s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 308s if m2!=m: 308s continue 308s 308s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 308s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 308s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_space_group_symop.id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for ns in __loop_range2: 308s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 308s bxyz,tran = Closest( axyz,a2,ciffile) 308s 308s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 308s 308s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 308s 308s if d>dmin and d %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for i in __loop_range1: 308s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 308s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for j in __loop_range2: 308s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 308s continue 308s 308s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 308s 308s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 308s continue 308s 308s 308s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 308s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 308s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 308s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 308s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 308s 308s 308s 308s 308s 308s 308s Target id: _cell.reciprocal_orthogonal_matrix 308s Target id: _cell.vector_b 308s Target id: _atom_site.site_symmetry_multiplicity 308s Found explicit loop category alias: a for atom_site 308s Target id: _refln.sin_theta_over_lambda 308s Found explicit loop category alias: r for refln 308s Target id: _refln.f_complex 308s Found explicit loop category alias: r for refln 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type_scat 308s Target id: _diffrn_reflns_transf_matrix.tij 308s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 308s Target id: _cell.convert_uiso_to_uij 308s Found explicit loop category alias: c for cell 308s Target id: _geom_angle.value 308s Found explicit loop category alias: a for geom_angle 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _atom_sites_cartn_transform.mat_13 308s Target id: _cell.volume 308s Found explicit loop category alias: c for cell 308s Target id: _geom_hbond.angle_dha 308s Found explicit loop category alias: a for geom_hbond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _diffrn_reflns.limit_max 308s Found explicit loop category alias: t for diffrn_reflns 308s Target id: _cell.vector_a 308s Target id: _cell.reciprocal_angle_gamma 308s Found explicit loop category alias: c for cell 308s Target id: _atom_sites_cartn_transform.mat_12 308s Target id: _exptl_crystal_face.hkl 308s Found explicit loop category alias: f for exptl_crystal_face 308s Target id: _refine_diff.density_min 308s Target id: _reflns.limit_min 308s Found explicit loop category alias: t for reflns 308s Target id: _space_group_symop.seitz_matrix 308s Target id: _diffrn_orient_matrix.ubij 308s Found explicit loop category alias: o for diffrn_orient_matrix 308s Target id: _geom_contact.distance 308s Found explicit loop category alias: c for geom_contact 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _cell.reciprocal_length_a 308s Target id: _model_site.type_symbol 308s Target id: _cell.reciprocal_metric_tensor 308s Found explicit loop category alias: c for cell 308s Target id: _cell_measurement_refln.hkl 308s Found explicit loop category alias: c for cell_measurement_refln 308s Target id: _atom_type_scat.cromer_mann_coeffs 308s Found explicit loop category alias: t for atom_type_scat 308s Target id: _refln.intensity_calc 308s Target id: _atom_site.type_symbol 308s Target id: _reflns.limit_max 308s Found explicit loop category alias: t for reflns 308s Target id: _refine_diff.density_max 308s Target id: _diffrn_refln.hkl 308s Found explicit loop category alias: a for diffrn_refln 308s Target id: _atom_type.key 308s Target id: _refln.form_factor_table 308s Found explicit loop category alias: r for refln 308s Target id: _atom_sites_cartn_transform.mat_11 308s Target id: _cell.vector_c 308s Target id: _refln.f_squared_meas 308s Target id: _refine_ls.f_calc_precision 308s Target id: _space_group_symop.id 308s Target id: _exptl_crystal.f_000 308s Target id: _atom_type_scat.dispersion 308s Found explicit loop category alias: s for atom_type_scat 308s Target id: _cell.convert_uij_to_betaij 308s Found explicit loop category alias: c for cell 308s Target id: _cell.reciprocal_vector_b 308s Found explicit loop category alias: c for cell 308s Target id: _refln.hkl 308s Found explicit loop category alias: r for refln 308s Target id: _cell.reciprocal_length_b 308s Target id: _atom_sites_cartn_transform.mat_32 308s Target id: _refln.phase_calc 308s Target id: _model_site.cartn_xyz 308s Found explicit loop category alias: m for model_site 308s Target id: _refln.b_meas 308s Target id: _atom_site.tensor_beta 308s Found explicit loop category alias: a for atom_site 308s Target id: _space_group.multiplicity 308s Target id: geom_angle 308s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 308s dmin = ciffile['_geom.bond_distance_min'] 308s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for i in __loop_range1: 308s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 308s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for j in __loop_range2: 308s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 308s continue 308s 308s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 308s 308s d1 = numpy.linalg.norm( v1) 308s 308s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 308s continue 308s 308s 308s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 308s 308s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range3 = range(len(ciffile[__pycitems[0]])) 308s __loop_range3 = [a for a in __loop_range3 if a > j] 308s for k in __loop_range3: 308s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 308s continue 308s 308s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 308s 308s d2 = numpy.linalg.norm( v2) 308s 308s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 308s continue 308s 308s 308s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 308s 308s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 308s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 308s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 308s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 308s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 308s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 308s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 308s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 308s 308s 308s 308s 308s 308s 308s 308s 308s Target id: _cell.reciprocal_vector_c 308s Found explicit loop category alias: c for cell 308s Target id: _cell.reciprocal_vector_a 308s Found explicit loop category alias: c for cell 308s Target id: _refln.f_meas 308s Target id: _atom_sites_cartn_transform.mat_22 308s Target id: _refln.f_squared_calc 308s Target id: _cell.atomic_mass 308s Target id: _geom_bond.distance 308s Found explicit loop category alias: b for geom_bond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _atom_sites_fract_transform.matrix 308s Found explicit loop category alias: a for atom_sites_fract_transform 308s Target id: _cell.reciprocal_length_c 308s Target id: atom_type 308s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 308s typelist = list() 308s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_atom_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 308s if type not in typelist: 308s typelist = drel_runtime.aug_append(typelist,type) 308s 308s 308s 308s for type in copy(typelist): 308s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 308s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 308s 308s 308s 308s Target id: _cell.reciprocal_angle_alpha 308s Found explicit loop category alias: c for cell 308s Target id: _exptl_crystal.colour 308s Target id: _refln.f_squared_meas_su 308s Target id: _space_group_symop.r 308s Target id: _model_site.fract_xyz 308s Found explicit loop category alias: m for model_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _space_group.crystal_system 308s Target id: _atom_type_scat.hi_ang_fox_coeffs 308s Found explicit loop category alias: t for atom_type_scat 308s Target id: _refln.f_meas_su 308s Target id: _diffrn_orient_refln.hkl 308s Found explicit loop category alias: a for diffrn_orient_refln 308s Target id: geom_contact 308s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 308s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 308s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 308s 308s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for __pi2 in __loop_range2: 308s if ciffile["_model_site.symop"][__pi2]!='1_555': 308s continue 308s 308s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 308s 308s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 308s 308s label = ciffile["_model_site.label"][__pi2] 308s 308s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_space_group_symop.id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range3 = range(len(ciffile[__pycitems[0]])) 308s for ns in __loop_range3: 308s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 308s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 308s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 308s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 308s tran = list( StarList([i,j,k])) 308s bxyz = drel_runtime.drel_add(axyz,tran) 308s 308s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 308s 308s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 308s 308s if dradc: 308s continue 308s 308s 308s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 308s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 308s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 308s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 308s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 308s 308s 308s 308s 308s 308s 308s 308s 308s 308s 308s 308s 308s Target id: _atom_sites_cartn_transform.mat_21 308s Target id: _refln.a_meas 308s Target id: _atom_site_aniso.matrix_b 308s Found explicit loop category alias: a for atom_site_aniso 308s Target id: _geom_hbond.distance_da 308s Found explicit loop category alias: g for geom_hbond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _atom_type.number_in_cell 308s Found explicit loop category alias: t for atom_type 308s Target id: _refln.f_calc 308s Target id: _space_group_symop.rt 308s Target id: _reflns_shell.d_res_limits 308s Found explicit loop category alias: s for reflns_shell 308s Target id: _geom_hbond.distance_ha 308s Found explicit loop category alias: g for geom_hbond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _model_site.radius_bond 308s Found explicit loop category alias: m for model_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type 308s Target id: _model_site.adp_matrix_beta 308s Found explicit loop category alias: m for model_site 308s Set sub_subject to atom_site 308s Set sub_subject to space_group_symop 308s Target id: _cell.orthogonal_matrix 308s Found explicit loop category alias: c for cell 308s Target id: _exptl_crystal.density_diffrn 308s Target id: _model_site.adp_eigen_system 308s Target id: _refine_diff.density_rms 308s Target id: geom_torsion 308s Syntax error at position 1410, line 29521 token =, value = 308s Surrounding text: .atom_site_label_1 = m1.label 308s .atom_site_label_2 *= m2.label 308s .atom_site_label_3 = m3.label 308s 308s Syntax error in method for geom_torsion; leaving as is 308s ("", 'SyntaxError()') 308s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 308s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 308s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 308s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 308s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 308s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 308s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 308s tok = call_errorfunc(self.errorfunc, errtoken, self) 308s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 308s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 308s r = errorfunc(token) 308s ^^^^^^^^^^^^^^^^ 308s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 308s raise SyntaxError 308s None 308s Target id: _atom_site.cartn_xyz 308s Found explicit loop category alias: a for atom_site 308s Target id: _atom_site_aniso.type_symbol 308s Target id: _atom_site_aniso.matrix_u 308s Found explicit loop category alias: a for atom_site_aniso 308s Target id: _atom_sites_cartn_transform.mat_31 308s Target id: _atom_type_scat.dispersion_real 308s Found explicit loop category alias: q for atom_type_scat 308s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 308s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 308s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 308s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 308s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 308s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 308s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 308s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 308s def SymLat (s,ciffile): 308s if s[0]==' ': 308s v = StarList([5,5,5]) 308s 308s else: 308s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 308s 308s SymLat = numpy.subtract(v,5) 308s 308s 308s return SymLat 308s 308s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 308s def SeitzFromJones (j,ciffile): 308s joneschrs = "123456xyz/,+- " 308s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 308s 308s axis = 0 308s 308s sign = 1 308s 308s inum = 0 308s 308s for i in range(0,numpy.subtract(len( j),1)+1,1): 308s c = j[i] 308s if c not in joneschrs: 308s print( 'illegal char in symmetry xyz') 308s 308s 308s if c==' ': 308s continue 308s 308s 308s if c==',': 308s axis = drel_runtime.aug_add(axis,1) 308s inum = 0 308s 308s sign = 1 308s 308s 308s elif c=='+': 308s sign = drel_runtime.drel_dot(+1,1) 308s 308s elif c=='-': 308s sign = drel_runtime.drel_dot(-1,1) 308s 308s elif c=='x': 308s s[axis,0] = sign 308s 308s elif c=='y': 308s s[axis,1] = sign 308s 308s elif c=='z': 308s s[axis,2] = sign 308s 308s else: 308s if inum==0: 308s m = int( c) 308s 308s if inum==1 and c!='/': 308s print( 'illegal num in symmetry xyz') 308s 308s 308s if inum==2: 308s n = int( c) 308s if n==5: 308s print( 'illegal translation in symmetry xyz') 308s 308s 308s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 308s 308s sign = 1 308s 308s 308s 308s inum = drel_runtime.aug_add(inum,1) 308s 308s 308s 308s 308s 308s SeitzFromJones = s 308s 308s 308s return SeitzFromJones 308s 308s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 308s def Closest (v,w,ciffile): 308s d = numpy.subtract(v,w) 308s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 308s 308s Closest = list( [drel_runtime.drel_add(v,t),t]) 308s 308s 308s return Closest 308s 308s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 308s def Symop (n,t,ciffile): 308s d = drel_runtime.drel_add(t,5) 308s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 308s 308s 308s return Symop 308s 308s Set sub_subject to space_group_symop 308s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 308s def SymEquiv (c,x,ciffile): 308s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 308s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 308s 308s 308s return SymEquiv 308s 308s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 308s def AtomType (s,ciffile): 308s m = len( s) 308s n = 1 308s 308s if m>1 and s[1] not in '0123456789': 308s n = 2 308s 308s 308s if m>2 and s[2] in '+-': 308s n = 3 308s 308s 308s if m>3 and s[3] in '+-': 308s n = 4 308s 308s 308s AtomType = s[0:n] 308s 308s 308s return AtomType 308s 308s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 308s def SymKey (s,ciffile): 308s if s=='.': 308s n = 1 308s 308s else: 308s n = int( s[0]) 308s 308s SymKey = n 308s 308s 308s return SymKey 308s 308s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 308s All recursive calls will set allow_defaults to False 308s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 308s Aliases for _model_site.adp_eigen_system: [] 308s Executing function for _model_site.adp_eigen_system: 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 308s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 308s Executing function for _model_site.adp_matrix_beta: 308s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 308s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 308s Function passed variables 'o1' '1_555' 308s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 308s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 308s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 308s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 308s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 308s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 308s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 308s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 308s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 308s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 308s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 308s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 308s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 308s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 308s Executing function for _space_group_symop.id: 308s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 308s Function passed variables 0 308s Function passed variables 1 308s Function passed variables 2 308s Function passed variables 3 308s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 308s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 308s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 308s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 308s Set _space_group_symop.id to derived value [1, 2, 3, 4] 308s Test key is [1, 2, 3, 4] 308s Getting packet for key 1 308s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 308s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 308s Keyed packet: ['+x,+y,+z', 1] 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 308s Aliases for _space_group_symop.R: [] 308s Executing function for _space_group_symop.R: 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 308s Aliases for _space_group_symop.seitz_matrix: [] 308s Executing function for _space_group_symop.seitz_matrix: 308s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 308s Function passed variables '+x,+y,+z' 308s Multiply 1 and 1 308s Multiply 1 and 1 308s Multiply 1 and 1 308s Function passed variables '1/2-x,1/2+y,-z' 308s Multiply 1 and 1 308s Multiply -1 and 1 308s Multiply 1 and 1 308s Multiply 1 and 1 308s Multiply -1 and 1 308s Function passed variables '-x,-y,-z' 308s Multiply -1 and 1 308s Multiply -1 and 1 308s Multiply -1 and 1 308s Function passed variables '1/2+x,1/2-y,+z' 308s Multiply 1 and 1 308s Multiply 1 and 1 308s Multiply 1 and 1 308s Multiply -1 and 1 308s Multiply 1 and 1 308s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 308s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 308s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 308s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 308s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 308s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 308s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 308s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 308s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 308s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.id'] 308s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 308s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 308s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 308s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 308s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 308s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 308s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 308s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 308s [0., 1., 0., 0.], 308s [0., 0., 1., 0.], 308s [0., 0., 0., 1.]]), array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]])] 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 308s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 308s Executing function for _atom_site.tensor_beta: 308s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 308s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 308s Function passed variables 'o1' 'uani' 0.035 None 308s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 308s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 308s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 308s Aliases for _atom_site_aniso.matrix_u: [] 308s Executing function for _atom_site_aniso.matrix_u: 308s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 308s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 308s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 308s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 308s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 308s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 308s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 308s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 308s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 308s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 308s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 308s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 308s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 308s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 308s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 308s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 308s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.u_11', '_atom_site_aniso.u_13', '_atom_site_aniso.u_22', '_atom_site_aniso.u_12', '_atom_site_aniso.u_23', '_atom_site_aniso.label'] 308s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 308s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 308s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 308s Aliases for _cell.convert_uij_to_betaij: [] 308s Executing function for _cell.convert_uij_to_betaij: 308s Multiply 1.4142 and 3.141592653589793 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 308s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 308s Executing function for _cell.reciprocal_length_a: 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a'] 308s Aliases for _cell.reciprocal_vector_a: [] 308s Executing function for _cell.reciprocal_vector_a: 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b'] 308s Aliases for _cell.vector_b: [] 308s Executing function for _cell.vector_b: 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 308s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 308s Executing function for _cell.orthogonal_matrix: 308s _cell.length_a: is_value False provide_value True value '11.520(12)' 308s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 308s Multiply 11.52 and 0.9998942911478927 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 308s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 308s Executing function for _cell.reciprocal_angle_gamma: 308s _cell.angle_alpha: is_value False provide_value True value '90.00000' 308s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 308s Multiply 6.123233995736766e-17 and -0.014539825647274367 308s _cell.angle_gamma: is_value False provide_value True value '90.00000' 308s _cell.angle_alpha: is_value False provide_value True value '90.00000' 308s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 308s Multiply 1.0 and 0.9998942911478927 308s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 308s Multiply 11.518782234023725 and 1.0 308s _cell.length_a: is_value False provide_value True value '11.520(12)' 308s Multiply -1 and 11.52 308s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 308s Multiply -11.52 and 0.9998942911478927 308s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 308s Multiply -11.518782234023725 and -1.6081226496766364e-16 308s _cell.length_b: is_value False provide_value True value '11.210(11)' 308s _cell.angle_alpha: is_value False provide_value True value '90.00000' 308s Multiply 11.21 and 1.0 308s _cell.length_a: is_value False provide_value True value '11.520(12)' 308s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 308s Multiply 11.52 and -0.014539825647274367 308s _cell.length_b: is_value False provide_value True value '11.210(11)' 308s _cell.angle_alpha: is_value False provide_value True value '90.00000' 308s Multiply 11.21 and 6.123233995736766e-17 308s _cell.length_c: is_value False provide_value True value '4.920(5)' 308s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 308s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 308s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_c'] 308s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 308s Executing function for _cell.vector_c: 308s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 308s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 308s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 308s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 308s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 308s _cell.volume: is_value False provide_value True value '635.3' 308s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 308s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 308s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 308s Executing function for _cell.reciprocal_length_b: 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b'] 308s Aliases for _cell.reciprocal_vector_b: [] 308s Executing function for _cell.reciprocal_vector_b: 308s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b', '_cell.vector_a'] 308s Aliases for _cell.vector_a: [] 308s Executing function for _cell.vector_a: 308s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 308s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 308s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 308s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 308s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 308s _cell.volume: is_value False provide_value True value '635.3' 308s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 308s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 308s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 308s Executing function for _cell.reciprocal_length_c: 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c', '_cell.reciprocal_vector_c'] 308s Aliases for _cell.reciprocal_vector_c: [] 308s Executing function for _cell.reciprocal_vector_c: 308s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 308s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 308s _cell.volume: is_value False provide_value True value '635.3' 308s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 308s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 308s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 308s [0. , 0.08920574, 0. ], 308s [0. , 0. , 0.20327278]]) 308s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) 308s Multiply matrix([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 308s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 308s [-0.00317061, 0.01307879, -0.00277429], 308s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) 308s Function passed variables 'o2' 'uiso' 0.033 None 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 308s Aliases for _cell.convert_uiso_to_uij: [] 308s Executing function for _cell.convert_uiso_to_uij: 308s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 308s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 308s Executing function for _cell.reciprocal_angle_beta: 308s _cell.angle_alpha: is_value False provide_value True value '90.00000' 308s _cell.angle_gamma: is_value False provide_value True value '90.00000' 308s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 308s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 308s _cell.angle_alpha: is_value False provide_value True value '90.00000' 308s _cell.angle_gamma: is_value False provide_value True value '90.00000' 308s Multiply 1.0 and 1.0 308s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 308s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 308s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 308s Executing function for _cell.reciprocal_angle_alpha: 308s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 308s _cell.angle_gamma: is_value False provide_value True value '90.00000' 308s Multiply -0.014539825647274367 and 6.123233995736766e-17 308s _cell.angle_alpha: is_value False provide_value True value '90.00000' 308s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 308s _cell.angle_gamma: is_value False provide_value True value '90.00000' 308s Multiply 0.9998942911478927 and 1.0 308s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 308s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 308s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 308s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 308s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 308s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 308s Multiply array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 308s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 308s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 308s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 308s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 308s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) 308s Function passed variables 'o3' 'uani' 0.043 None 308s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 308s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 308s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 308s Multiply array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 308s [-0.003, 0.033, -0.007], 308s [ 0.018, -0.007, 0.064]]) 308s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 308s [-0.00118898, 0.01307879, -0.00277429], 308s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) 308s Function passed variables 'c1' 'uani' 0.029 None 308s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 308s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 308s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 308s Multiply array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 308s [ 0. , 0.036, -0.004], 308s [ 0.005, -0.004, 0.023]]) 308s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 308s [ 0. , 0.01426777, -0.00158531], 308s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) 308s Function passed variables 'c2' 'uani' 0.031 None 308s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 308s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 308s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 308s Multiply array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 308s [ 0.003, 0.032, -0.007], 308s [ 0.003, -0.007, 0.035]]) 308s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 308s [ 0.00118898, 0.01268246, -0.00277429], 308s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) 308s Function passed variables 'c3' 'uani' 0.04 None 308s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 308s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 308s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 308s Multiply array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 308s [ 0.011, 0.041, -0.01 ], 308s [ 0.003, -0.01 , 0.035]]) 308s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 308s [ 0.0043596 , 0.0162494 , -0.00396327], 308s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) 308s Function passed variables 'c4' 'uani' 0.045 None 308s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 308s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 308s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 308s Multiply array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 308s [ 0.014, 0.034, -0.01 ], 308s [-0.006, -0.01 , 0.045]]) 308s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 308s [ 0.00554858, 0.01347511, -0.00396327], 308s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) 308s Function passed variables 'c5' 'uani' 0.045 None 308s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 308s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 308s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 308s Multiply array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 308s [ 0.011, 0.042, -0.01 ], 308s [-0.002, -0.01 , 0.035]]) 308s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 308s [ 0.0043596 , 0.01664573, -0.00396327], 308s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) 308s Function passed variables 'c6' 'uani' 0.038 None 308s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 308s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 308s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 308s Multiply array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 308s [ 0.003, 0.026, -0.005], 308s [-0.002, -0.005, 0.044]]) 308s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 308s [ 0.00118898, 0.0103045 , -0.00198163], 308s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) 308s Function passed variables 'c7' 'uani' 0.029 None 308s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 308s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 308s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 308s Multiply array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 308s [ 0.005, 0.028, -0.002], 308s [ 0.006, -0.002, 0.031]]) 308s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 308s [ 0.00198163, 0.01109715, -0.00079265], 308s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 308s [0. , 0.39632687, 0. ], 308s [0. , 0. , 0.90310853]]) 308s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 308s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 308s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 308s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 308s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 308s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 308s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 308s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 308s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 308s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 308s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 308s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 308s [-0.00122291, 0.00518347, -0.00250548], 308s [ 0.00592163, -0.00250548, 0.03507102]])] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 308s [-0.00122291, 0.00518347, -0.00250548], 308s [ 0.00592163, -0.00250548, 0.03507102]]) 308s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 308s Aliases for _space_group_symop.RT: [] 308s Executing function for _space_group_symop.RT: 308s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 308s Function passed variables array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Function passed variables array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Function passed variables array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Function passed variables array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.id', '_space_group_symop.r'] 308s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 308s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 308s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 308s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 308s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 308s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 308s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 308s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]. 308s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 308s [0., 1., 0., 0.], 308s [0., 0., 1., 0.], 308s [0., 0., 0., 1.]]), array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]), array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]])] 308s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 308s [-0.00122291, 0.00518347, -0.00250548], 308s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Function passed variables 'o2' '1_555' 308s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 308s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 308s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 308s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 308s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 308s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 308s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 308s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 308s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 308s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 308s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 308s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 308s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 308s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 308s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 308s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 308s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 308s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 308s [-0.008, 0.031, -0.01 ], 308s [ 0.015, -0.01 , 0.04 ]])] 308s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 308s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 308s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 308s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 308s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 308s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 308s [0., 1., 0., 0.], 308s [0., 0., 1., 0.], 308s [0., 0., 0., 1.]]), array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]), array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]])] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 308s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 308s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 308s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 308s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 308s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] 309s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 309s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 309s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 309s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 309s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 309s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 309s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 309s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 309s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 309s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 309s [-0.01370887, 0.05810675, -0.02808647], 309s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 309s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 309s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 309s Multiply 2 and 9.869604401089358 309s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 309s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 309s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 309s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 309s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 309s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 309s [-1.54074396e-33, 5.81067512e-02, -2.09831779e-17], 309s [-1.82145965e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 310s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 310s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 310s Multiply 2 and 9.869604401089358 310s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta'] 310s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 310s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 310s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 310s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 310s adp eigensystem is: [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 310s CIF_CORE3.0.06 is a DDLm dictionary 310s Import mode All applied to following frames 310s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 310s TEMPL_ATTR1.4.08 is a DDLm dictionary 310s Import mode All applied to following frames 310s [] 310s Loopable cats:[] 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{} 310s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 310s COM_VAL1.4.05 is a DDLm dictionary 310s Import mode All applied to following frames 310s [] 310s Loopable cats:[] 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{} 310s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 310s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 310s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 310s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 310s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 310s Doing full dictionary initialisation 310s Target id: _model_site.radius_contact 310s Found explicit loop category alias: m for model_site 310s Found category used as item tag: subscribing 310s Set sub_subject to atom_type 310s Target id: _cell.metric_tensor 310s Found explicit loop category alias: c for cell 310s Target id: _refln.b_calc 310s Target id: _geom_hbond.distance_dh 310s Found explicit loop category alias: g for geom_hbond 310s Found category used as item tag: subscribing 310s Set sub_subject to atom_site 310s Found category used as item tag: subscribing 310s Set sub_subject to atom_site 310s Target id: model_site 310s Found category used as item tag: subscribing 310s Set sub_subject to atom_type 310s Found category used as item tag: subscribing 310s Set sub_subject to atom_type 310s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 310s atomlist = list() 310s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 310s print('names in cat = %s' % repr(__pyallitems)) 310s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 310s print('names in cat -> %s' % repr(__pycitems)) 310s if len(__pycitems)==0: 310s __pydummy = ciffile['_atom_site.label'] 310s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 310s print('After category creation, names in cat ->' + repr(__pycitems)) 310s 310s __loop_range1 = range(len(ciffile[__pycitems[0]])) 310s for __pi1 in __loop_range1: 310s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 310s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 310s 310s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 310s 310s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 310s 310s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 310s 310s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 310s 310s 310s molelist = list() 310s dmin = ciffile['_geom.bond_distance_min'] 310s m = 0 310s n = 0 310s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 310s if m1!=0: 310s continue 310s 310s m = drel_runtime.aug_add(m,1) 310s 310s n = drel_runtime.aug_add(n,1) 310s 310s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 310s 310s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 310s 310s while True: 310s connect = "no" 310s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 310s if m2!=m: 310s continue 310s 310s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 310s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 310s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 310s print('names in cat = %s' % repr(__pyallitems)) 310s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 310s print('names in cat -> %s' % repr(__pycitems)) 310s if len(__pycitems)==0: 310s __pydummy = ciffile['_space_group_symop.id'] 310s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 310s print('After category creation, names in cat ->' + repr(__pycitems)) 310s 310s __loop_range2 = range(len(ciffile[__pycitems[0]])) 310s for ns in __loop_range2: 310s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 310s bxyz,tran = Closest( axyz,a2,ciffile) 310s 310s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 310s 310s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 310s 310s if d>dmin and d %s' % repr(__pycitems)) 310s if len(__pycitems)==0: 310s __pydummy = ciffile['_model_site.label'] 310s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 310s print('After category creation, names in cat ->' + repr(__pycitems)) 310s 310s __loop_range1 = range(len(ciffile[__pycitems[0]])) 310s for i in __loop_range1: 310s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 310s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 310s print('names in cat = %s' % repr(__pyallitems)) 310s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 310s print('names in cat -> %s' % repr(__pycitems)) 310s if len(__pycitems)==0: 310s __pydummy = ciffile['_model_site.label'] 310s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 310s print('After category creation, names in cat ->' + repr(__pycitems)) 310s 310s __loop_range2 = range(len(ciffile[__pycitems[0]])) 310s for j in __loop_range2: 310s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 310s continue 310s 310s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 310s 310s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 310s continue 310s 310s 310s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 310s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 310s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 310s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 310s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 310s 310s 310s 310s 310s 310s 310s Target id: _cell.reciprocal_orthogonal_matrix 310s Target id: _cell.vector_b 310s Target id: _atom_site.site_symmetry_multiplicity 310s Found explicit loop category alias: a for atom_site 310s Target id: _refln.sin_theta_over_lambda 310s Found explicit loop category alias: r for refln 310s Target id: _refln.f_complex 310s Found explicit loop category alias: r for refln 310s Found category used as item tag: subscribing 310s Set sub_subject to atom_type_scat 310s Target id: _diffrn_reflns_transf_matrix.tij 310s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 310s Target id: _cell.convert_uiso_to_uij 310s Found explicit loop category alias: c for cell 310s Target id: _geom_angle.value 310s Found explicit loop category alias: a for geom_angle 310s Found category used as item tag: subscribing 310s Set sub_subject to atom_site 310s Target id: _atom_sites_cartn_transform.mat_13 310s Target id: _cell.volume 310s Found explicit loop category alias: c for cell 310s Target id: _geom_hbond.angle_dha 310s Found explicit loop category alias: a for geom_hbond 310s Found category used as item tag: subscribing 310s Set sub_subject to atom_site 310s Target id: _diffrn_reflns.limit_max 310s Found explicit loop category alias: t for diffrn_reflns 310s Target id: _cell.vector_a 310s Target id: _cell.reciprocal_angle_gamma 310s Found explicit loop category alias: c for cell 310s Target id: _atom_sites_cartn_transform.mat_12 310s Target id: _exptl_crystal_face.hkl 310s Found explicit loop category alias: f for exptl_crystal_face 310s Target id: _refine_diff.density_min 310s Target id: _reflns.limit_min 310s Found explicit loop category alias: t for reflns 310s Target id: _space_group_symop.seitz_matrix 310s Target id: _diffrn_orient_matrix.ubij 310s Found explicit loop category alias: o for diffrn_orient_matrix 310s Target id: _geom_contact.distance 310s Found explicit loop category alias: c for geom_contact 310s Found category used as item tag: subscribing 310s Set sub_subject to atom_site 310s Target id: _cell.reciprocal_length_a 310s Target id: _model_site.type_symbol 310s Target id: _cell.reciprocal_metric_tensor 310s Found explicit loop category alias: c for cell 310s Target id: _cell_measurement_refln.hkl 310s Found explicit loop category alias: c for cell_measurement_refln 310s Target id: _atom_type_scat.cromer_mann_coeffs 310s Found explicit loop category alias: t for atom_type_scat 310s Target id: _refln.intensity_calc 310s Target id: _atom_site.type_symbol 310s Target id: _reflns.limit_max 310s Found explicit loop category alias: t for reflns 310s Target id: _refine_diff.density_max 310s Target id: _diffrn_refln.hkl 310s Found explicit loop category alias: a for diffrn_refln 310s Target id: _atom_type.key 310s Target id: _refln.form_factor_table 310s Found explicit loop category alias: r for refln 310s Target id: _atom_sites_cartn_transform.mat_11 310s Target id: _cell.vector_c 310s Target id: _refln.f_squared_meas 310s Target id: _refine_ls.f_calc_precision 310s Target id: _space_group_symop.id 310s Target id: _exptl_crystal.f_000 310s Target id: _atom_type_scat.dispersion 310s Found explicit loop category alias: s for atom_type_scat 310s Target id: _cell.convert_uij_to_betaij 310s Found explicit loop category alias: c for cell 310s Target id: _cell.reciprocal_vector_b 310s Found explicit loop category alias: c for cell 310s Target id: _refln.hkl 310s Found explicit loop category alias: r for refln 310s Target id: _cell.reciprocal_length_b 310s Target id: _atom_sites_cartn_transform.mat_32 310s Target id: _refln.phase_calc 310s Target id: _model_site.cartn_xyz 310s Found explicit loop category alias: m for model_site 310s Target id: _refln.b_meas 310s Target id: _atom_site.tensor_beta 310s Found explicit loop category alias: a for atom_site 310s Target id: _space_group.multiplicity 310s Target id: geom_angle 310s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 310s dmin = ciffile['_geom.bond_distance_min'] 310s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 310s print('names in cat = %s' % repr(__pyallitems)) 310s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 310s print('names in cat -> %s' % repr(__pycitems)) 310s if len(__pycitems)==0: 310s __pydummy = ciffile['_model_site.label'] 310s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 310s print('After category creation, names in cat ->' + repr(__pycitems)) 310s 310s __loop_range1 = range(len(ciffile[__pycitems[0]])) 310s for i in __loop_range1: 310s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 311s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range2 = range(len(ciffile[__pycitems[0]])) 311s for j in __loop_range2: 311s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 311s continue 311s 311s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 311s 311s d1 = numpy.linalg.norm( v1) 311s 311s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 311s continue 311s 311s 311s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 311s 311s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range3 = range(len(ciffile[__pycitems[0]])) 311s __loop_range3 = [a for a in __loop_range3 if a > j] 311s for k in __loop_range3: 311s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 311s continue 311s 311s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 311s 311s d2 = numpy.linalg.norm( v2) 311s 311s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 311s continue 311s 311s 311s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 311s 311s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 311s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 311s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 311s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 311s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 311s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 311s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 311s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 311s 311s 311s 311s 311s 311s 311s 311s 311s Target id: _cell.reciprocal_vector_c 311s Found explicit loop category alias: c for cell 311s Target id: _cell.reciprocal_vector_a 311s Found explicit loop category alias: c for cell 311s Target id: _refln.f_meas 311s Target id: _atom_sites_cartn_transform.mat_22 311s Target id: _refln.f_squared_calc 311s Target id: _cell.atomic_mass 311s Target id: _geom_bond.distance 311s Found explicit loop category alias: b for geom_bond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _atom_sites_fract_transform.matrix 311s Found explicit loop category alias: a for atom_sites_fract_transform 311s Target id: _cell.reciprocal_length_c 311s Target id: atom_type 311s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 311s typelist = list() 311s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_atom_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range1 = range(len(ciffile[__pycitems[0]])) 311s for __pi1 in __loop_range1: 311s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 311s if type not in typelist: 311s typelist = drel_runtime.aug_append(typelist,type) 311s 311s 311s 311s for type in copy(typelist): 311s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 311s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 311s 311s 311s 311s Target id: _cell.reciprocal_angle_alpha 311s Found explicit loop category alias: c for cell 311s Target id: _exptl_crystal.colour 311s Target id: _refln.f_squared_meas_su 311s Target id: _space_group_symop.r 311s Target id: _model_site.fract_xyz 311s Found explicit loop category alias: m for model_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _space_group.crystal_system 311s Target id: _atom_type_scat.hi_ang_fox_coeffs 311s Found explicit loop category alias: t for atom_type_scat 311s Target id: _refln.f_meas_su 311s Target id: _diffrn_orient_refln.hkl 311s Found explicit loop category alias: a for diffrn_orient_refln 311s Target id: geom_contact 311s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 311s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range1 = range(len(ciffile[__pycitems[0]])) 311s for __pi1 in __loop_range1: 311s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 311s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 311s 311s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range2 = range(len(ciffile[__pycitems[0]])) 311s for __pi2 in __loop_range2: 311s if ciffile["_model_site.symop"][__pi2]!='1_555': 311s continue 311s 311s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 311s 311s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 311s 311s label = ciffile["_model_site.label"][__pi2] 311s 311s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_space_group_symop.id'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range3 = range(len(ciffile[__pycitems[0]])) 311s for ns in __loop_range3: 311s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 311s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 311s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 311s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 311s tran = list( StarList([i,j,k])) 311s bxyz = drel_runtime.drel_add(axyz,tran) 311s 311s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 311s 311s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 311s 311s if dradc: 311s continue 311s 311s 311s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 311s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 311s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 311s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 311s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 311s 311s 311s 311s 311s 311s 311s 311s 311s 311s 311s 311s 311s Target id: _atom_sites_cartn_transform.mat_21 311s Target id: _refln.a_meas 311s Target id: _atom_site_aniso.matrix_b 311s Found explicit loop category alias: a for atom_site_aniso 311s Target id: _geom_hbond.distance_da 311s Found explicit loop category alias: g for geom_hbond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _atom_type.number_in_cell 311s Found explicit loop category alias: t for atom_type 311s Target id: _refln.f_calc 311s Target id: _space_group_symop.rt 311s Target id: _reflns_shell.d_res_limits 311s Found explicit loop category alias: s for reflns_shell 311s Target id: _geom_hbond.distance_ha 311s Found explicit loop category alias: g for geom_hbond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _model_site.radius_bond 311s Found explicit loop category alias: m for model_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_type 311s Target id: _model_site.adp_matrix_beta 311s Found explicit loop category alias: m for model_site 311s Set sub_subject to atom_site 311s Set sub_subject to space_group_symop 311s Target id: _cell.orthogonal_matrix 311s Found explicit loop category alias: c for cell 311s Target id: _exptl_crystal.density_diffrn 311s Target id: _model_site.adp_eigen_system 311s Target id: _refine_diff.density_rms 311s Target id: geom_torsion 311s Syntax error at position 1410, line 35575 token =, value = 311s Surrounding text: .atom_site_label_1 = m1.label 311s .atom_site_label_2 *= m2.label 311s .atom_site_label_3 = m3.label 311s 311s Syntax error in method for geom_torsion; leaving as is 311s ("", 'SyntaxError()') 311s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 311s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 311s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 311s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 311s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 311s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 311s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 311s tok = call_errorfunc(self.errorfunc, errtoken, self) 311s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 311s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 311s r = errorfunc(token) 311s ^^^^^^^^^^^^^^^^ 311s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 311s raise SyntaxError 311s None 311s Target id: _atom_site.cartn_xyz 311s Found explicit loop category alias: a for atom_site 311s Target id: _atom_site_aniso.type_symbol 311s Target id: _atom_site_aniso.matrix_u 311s Found explicit loop category alias: a for atom_site_aniso 311s Target id: _atom_sites_cartn_transform.mat_31 311s Target id: _atom_type_scat.dispersion_real 311s Found explicit loop category alias: q for atom_type_scat 311s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 311s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 311s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 311s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 311s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 311s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 311s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 311s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 311s def SymLat (s,ciffile): 311s if s[0]==' ': 311s v = StarList([5,5,5]) 311s 311s else: 311s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 311s 311s SymLat = numpy.subtract(v,5) 311s 311s 311s return SymLat 311s 311s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 311s def SeitzFromJones (j,ciffile): 311s joneschrs = "123456xyz/,+- " 311s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 311s 311s axis = 0 311s 311s sign = 1 311s 311s inum = 0 311s 311s for i in range(0,numpy.subtract(len( j),1)+1,1): 311s c = j[i] 311s if c not in joneschrs: 311s print( 'illegal char in symmetry xyz') 311s 311s 311s if c==' ': 311s continue 311s 311s 311s if c==',': 311s axis = drel_runtime.aug_add(axis,1) 311s inum = 0 311s 311s sign = 1 311s 311s 311s elif c=='+': 311s sign = drel_runtime.drel_dot(+1,1) 311s 311s elif c=='-': 311s sign = drel_runtime.drel_dot(-1,1) 311s 311s elif c=='x': 311s s[axis,0] = sign 311s 311s elif c=='y': 311s s[axis,1] = sign 311s 311s elif c=='z': 311s s[axis,2] = sign 311s 311s else: 311s if inum==0: 311s m = int( c) 311s 311s if inum==1 and c!='/': 311s print( 'illegal num in symmetry xyz') 311s 311s 311s if inum==2: 311s n = int( c) 311s if n==5: 311s print( 'illegal translation in symmetry xyz') 311s 311s 311s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 311s 311s sign = 1 311s 311s 311s 311s inum = drel_runtime.aug_add(inum,1) 311s 311s 311s 311s 311s 311s SeitzFromJones = s 311s 311s 311s return SeitzFromJones 312s . 312s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 312s def Closest (v,w,ciffile): 312s d = numpy.subtract(v,w) 312s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 312s 312s Closest = list( [drel_runtime.drel_add(v,t),t]) 312s 312s 312s return Closest 312s 312s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 312s def Symop (n,t,ciffile): 312s d = drel_runtime.drel_add(t,5) 312s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 312s 312s 312s return Symop 312s 312s Set sub_subject to space_group_symop 312s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 312s def SymEquiv (c,x,ciffile): 312s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 312s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 312s 312s 312s return SymEquiv 312s 312s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 312s def AtomType (s,ciffile): 312s m = len( s) 312s n = 1 312s 312s if m>1 and s[1] not in '0123456789': 312s n = 2 312s 312s 312s if m>2 and s[2] in '+-': 312s n = 3 312s 312s 312s if m>3 and s[3] in '+-': 312s n = 4 312s 312s 312s AtomType = s[0:n] 312s 312s 312s return AtomType 312s 312s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 312s def SymKey (s,ciffile): 312s if s=='.': 312s n = 1 312s 312s else: 312s n = int( s[0]) 312s 312s SymKey = n 312s 312s 312s return SymKey 312s 312s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 312s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 312s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 312s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 312s Keyed packet: ['O', '0', '15.999', '12'] 312s All recursive calls will set allow_defaults to False 312s Recursion watch: call stack: ['_atom_type_scat.symbol'] 312s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 312s **Tried pullbacks, obtained for atom_type_scat {} 312s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 312s All recursive calls will set allow_defaults to True 312s Recursion watch: call stack: ['_atom_type_scat.symbol'] 312s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 312s **Tried pullbacks, obtained for atom_type_scat {} 312s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 312s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 312s All recursive calls will set allow_defaults to False 312s Recursion watch: call stack: ['_atom_type_scat.symbol'] 312s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 312s **Tried pullbacks, obtained for atom_type_scat {} 312s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 312s CIF_CORE3.0.06 is a DDLm dictionary 312s Import mode All applied to following frames 313s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 313s TEMPL_ATTR1.4.08 is a DDLm dictionary 313s Import mode All applied to following frames 313s [] 313s Loopable cats:[] 313s Expansion list:{} 313s Expansion cat/obj values: {} 313s Keys for categories{} 313s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 313s COM_VAL1.4.05 is a DDLm dictionary 313s Import mode All applied to following frames 313s [] 313s Loopable cats:[] 313s Expansion list:{} 313s Expansion cat/obj values: {} 313s Keys for categories{} 313s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 313s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 313s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 313s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 313s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 313s Doing full dictionary initialisation 313s Target id: _model_site.radius_contact 313s Found explicit loop category alias: m for model_site 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_type 313s Target id: _cell.metric_tensor 313s Found explicit loop category alias: c for cell 313s Target id: _refln.b_calc 313s Target id: _geom_hbond.distance_dh 313s Found explicit loop category alias: g for geom_hbond 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Target id: model_site 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_type 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_type 313s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 313s atomlist = list() 313s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_atom_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range1 = range(len(ciffile[__pycitems[0]])) 313s for __pi1 in __loop_range1: 313s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 313s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 313s 313s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 313s 313s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 313s 313s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 313s 313s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 313s 313s 313s molelist = list() 313s dmin = ciffile['_geom.bond_distance_min'] 313s m = 0 313s n = 0 313s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 313s if m1!=0: 313s continue 313s 313s m = drel_runtime.aug_add(m,1) 313s 313s n = drel_runtime.aug_add(n,1) 313s 313s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 313s 313s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 313s 313s while True: 313s connect = "no" 313s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 313s if m2!=m: 313s continue 313s 313s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 313s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 313s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_space_group_symop.id'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range2 = range(len(ciffile[__pycitems[0]])) 313s for ns in __loop_range2: 313s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 313s bxyz,tran = Closest( axyz,a2,ciffile) 313s 313s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 313s 313s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 313s 313s if d>dmin and d %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_model_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range1 = range(len(ciffile[__pycitems[0]])) 313s for i in __loop_range1: 313s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 313s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_model_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range2 = range(len(ciffile[__pycitems[0]])) 313s for j in __loop_range2: 313s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 313s continue 313s 313s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 313s 313s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 313s continue 313s 313s 313s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 313s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 313s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 313s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 313s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 313s 313s 313s 313s 313s 313s 313s Target id: _cell.reciprocal_orthogonal_matrix 313s Target id: _cell.vector_b 313s Target id: _atom_site.site_symmetry_multiplicity 313s Found explicit loop category alias: a for atom_site 313s Target id: _refln.sin_theta_over_lambda 313s Found explicit loop category alias: r for refln 313s Target id: _refln.f_complex 313s Found explicit loop category alias: r for refln 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_type_scat 313s Target id: _diffrn_reflns_transf_matrix.tij 313s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 313s Target id: _cell.convert_uiso_to_uij 313s Found explicit loop category alias: c for cell 313s Target id: _geom_angle.value 313s Found explicit loop category alias: a for geom_angle 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Target id: _atom_sites_cartn_transform.mat_13 313s Target id: _cell.volume 313s Found explicit loop category alias: c for cell 313s Target id: _geom_hbond.angle_dha 313s Found explicit loop category alias: a for geom_hbond 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Target id: _diffrn_reflns.limit_max 313s Found explicit loop category alias: t for diffrn_reflns 313s Target id: _cell.vector_a 313s Target id: _cell.reciprocal_angle_gamma 313s Found explicit loop category alias: c for cell 313s Target id: _atom_sites_cartn_transform.mat_12 313s Target id: _exptl_crystal_face.hkl 313s Found explicit loop category alias: f for exptl_crystal_face 313s Target id: _refine_diff.density_min 313s Target id: _reflns.limit_min 313s Found explicit loop category alias: t for reflns 313s Target id: _space_group_symop.seitz_matrix 313s Target id: _diffrn_orient_matrix.ubij 313s Found explicit loop category alias: o for diffrn_orient_matrix 313s Target id: _geom_contact.distance 313s Found explicit loop category alias: c for geom_contact 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Target id: _cell.reciprocal_length_a 313s Target id: _model_site.type_symbol 313s Target id: _cell.reciprocal_metric_tensor 313s Found explicit loop category alias: c for cell 313s Target id: _cell_measurement_refln.hkl 313s Found explicit loop category alias: c for cell_measurement_refln 313s Target id: _atom_type_scat.cromer_mann_coeffs 313s Found explicit loop category alias: t for atom_type_scat 313s Target id: _refln.intensity_calc 313s Target id: _atom_site.type_symbol 313s Target id: _reflns.limit_max 313s Found explicit loop category alias: t for reflns 313s Target id: _refine_diff.density_max 313s Target id: _diffrn_refln.hkl 313s Found explicit loop category alias: a for diffrn_refln 313s Target id: _atom_type.key 313s Target id: _refln.form_factor_table 313s Found explicit loop category alias: r for refln 313s Target id: _atom_sites_cartn_transform.mat_11 313s Target id: _cell.vector_c 313s Target id: _refln.f_squared_meas 313s Target id: _refine_ls.f_calc_precision 313s Target id: _space_group_symop.id 313s Target id: _exptl_crystal.f_000 313s Target id: _atom_type_scat.dispersion 313s Found explicit loop category alias: s for atom_type_scat 313s Target id: _cell.convert_uij_to_betaij 313s Found explicit loop category alias: c for cell 313s Target id: _cell.reciprocal_vector_b 313s Found explicit loop category alias: c for cell 313s Target id: _refln.hkl 313s Found explicit loop category alias: r for refln 313s Target id: _cell.reciprocal_length_b 313s Target id: _atom_sites_cartn_transform.mat_32 313s Target id: _refln.phase_calc 313s Target id: _model_site.cartn_xyz 313s Found explicit loop category alias: m for model_site 313s Target id: _refln.b_meas 313s Target id: _atom_site.tensor_beta 313s Found explicit loop category alias: a for atom_site 313s Target id: _space_group.multiplicity 313s Target id: geom_angle 313s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 313s dmin = ciffile['_geom.bond_distance_min'] 313s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_model_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range1 = range(len(ciffile[__pycitems[0]])) 313s for i in __loop_range1: 313s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 313s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_model_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range2 = range(len(ciffile[__pycitems[0]])) 313s for j in __loop_range2: 313s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 313s continue 313s 313s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 313s 313s d1 = numpy.linalg.norm( v1) 313s 313s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 313s continue 313s 313s 313s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 313s 313s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_model_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range3 = range(len(ciffile[__pycitems[0]])) 313s __loop_range3 = [a for a in __loop_range3 if a > j] 313s for k in __loop_range3: 313s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 313s continue 313s 313s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 313s 313s d2 = numpy.linalg.norm( v2) 313s 313s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 313s continue 313s 313s 313s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 313s 313s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 313s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 313s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 313s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 313s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 313s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 313s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 313s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 313s 313s 313s 313s 313s 313s 313s 313s 313s Target id: _cell.reciprocal_vector_c 313s Found explicit loop category alias: c for cell 313s Target id: _cell.reciprocal_vector_a 313s Found explicit loop category alias: c for cell 313s Target id: _refln.f_meas 313s Target id: _atom_sites_cartn_transform.mat_22 313s Target id: _refln.f_squared_calc 313s Target id: _cell.atomic_mass 313s Target id: _geom_bond.distance 313s Found explicit loop category alias: b for geom_bond 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Target id: _atom_sites_fract_transform.matrix 313s Found explicit loop category alias: a for atom_sites_fract_transform 313s Target id: _cell.reciprocal_length_c 313s Target id: atom_type 313s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 313s typelist = list() 313s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_atom_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range1 = range(len(ciffile[__pycitems[0]])) 313s for __pi1 in __loop_range1: 313s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 313s if type not in typelist: 313s typelist = drel_runtime.aug_append(typelist,type) 313s 313s 313s 313s for type in copy(typelist): 313s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 313s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 313s 313s 313s 313s Target id: _cell.reciprocal_angle_alpha 313s Found explicit loop category alias: c for cell 313s Target id: _exptl_crystal.colour 313s Target id: _refln.f_squared_meas_su 313s Target id: _space_group_symop.r 313s Target id: _model_site.fract_xyz 313s Found explicit loop category alias: m for model_site 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Target id: _space_group.crystal_system 313s Target id: _atom_type_scat.hi_ang_fox_coeffs 313s Found explicit loop category alias: t for atom_type_scat 313s Target id: _refln.f_meas_su 313s Target id: _diffrn_orient_refln.hkl 313s Found explicit loop category alias: a for diffrn_orient_refln 313s Target id: geom_contact 313s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 313s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_model_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range1 = range(len(ciffile[__pycitems[0]])) 313s for __pi1 in __loop_range1: 313s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 313s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 313s 313s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_model_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range2 = range(len(ciffile[__pycitems[0]])) 313s for __pi2 in __loop_range2: 313s if ciffile["_model_site.symop"][__pi2]!='1_555': 313s continue 313s 313s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 313s 313s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 313s 313s label = ciffile["_model_site.label"][__pi2] 313s 313s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_space_group_symop.id'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range3 = range(len(ciffile[__pycitems[0]])) 313s for ns in __loop_range3: 313s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 313s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 313s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 313s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 313s tran = list( StarList([i,j,k])) 313s bxyz = drel_runtime.drel_add(axyz,tran) 313s 313s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 313s 313s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 313s 313s if dradc: 313s continue 313s 313s 313s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 313s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 313s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 313s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 313s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 313s 313s 313s 313s 313s 313s 313s 313s 313s 313s 313s 313s 313s Target id: _atom_sites_cartn_transform.mat_21 313s Target id: _refln.a_meas 313s Target id: _atom_site_aniso.matrix_b 313s Found explicit loop category alias: a for atom_site_aniso 313s Target id: _geom_hbond.distance_da 313s Found explicit loop category alias: g for geom_hbond 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Target id: _atom_type.number_in_cell 313s Found explicit loop category alias: t for atom_type 313s Target id: _refln.f_calc 313s Target id: _space_group_symop.rt 313s Target id: _reflns_shell.d_res_limits 313s Found explicit loop category alias: s for reflns_shell 313s Target id: _geom_hbond.distance_ha 313s Found explicit loop category alias: g for geom_hbond 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Target id: _model_site.radius_bond 313s Found explicit loop category alias: m for model_site 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_type 313s Target id: _model_site.adp_matrix_beta 313s Found explicit loop category alias: m for model_site 313s Set sub_subject to atom_site 313s Set sub_subject to space_group_symop 313s Target id: _cell.orthogonal_matrix 313s Found explicit loop category alias: c for cell 313s Target id: _exptl_crystal.density_diffrn 313s Target id: _model_site.adp_eigen_system 313s Target id: _refine_diff.density_rms 313s Target id: geom_torsion 313s Syntax error at position 1410, line 41629 token =, value = 313s Surrounding text: .atom_site_label_1 = m1.label 313s .atom_site_label_2 *= m2.label 313s .atom_site_label_3 = m3.label 313s 313s Syntax error in method for geom_torsion; leaving as is 313s ("", 'SyntaxError()') 313s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 313s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 313s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 313s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 313s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 313s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 313s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 313s tok = call_errorfunc(self.errorfunc, errtoken, self) 313s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 313s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 313s r = errorfunc(token) 313s ^^^^^^^^^^^^^^^^ 313s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 313s raise SyntaxError 313s None 313s Target id: _atom_site.cartn_xyz 313s Found explicit loop category alias: a for atom_site 313s Target id: _atom_site_aniso.type_symbol 313s Target id: _atom_site_aniso.matrix_u 313s Found explicit loop category alias: a for atom_site_aniso 313s Target id: _atom_sites_cartn_transform.mat_31 313s Target id: _atom_type_scat.dispersion_real 313s Found explicit loop category alias: q for atom_type_scat 313s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 313s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 313s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 313s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 313s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 313s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 313s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 313s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 313s def SymLat (s,ciffile): 313s if s[0]==' ': 313s v = StarList([5,5,5]) 313s 313s else: 313s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 313s 313s SymLat = numpy.subtract(v,5) 313s 313s 313s return SymLat 313s 313s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 313s def SeitzFromJones (j,ciffile): 313s joneschrs = "123456xyz/,+- " 313s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 313s 313s axis = 0 313s 313s sign = 1 313s 313s inum = 0 313s 313s for i in range(0,numpy.subtract(len( j),1)+1,1): 313s c = j[i] 313s if c not in joneschrs: 313s print( 'illegal char in symmetry xyz') 313s 313s 313s if c==' ': 313s continue 313s 313s 313s if c==',': 313s axis = drel_runtime.aug_add(axis,1) 313s inum = 0 313s 313s sign = 1 313s 313s 313s elif c=='+': 313s sign = drel_runtime.drel_dot(+1,1) 313s 313s elif c=='-': 313s sign = drel_runtime.drel_dot(-1,1) 313s 313s elif c=='x': 313s s[axis,0] = sign 313s 313s elif c=='y': 313s s[axis,1] = sign 313s 313s elif c=='z': 313s s[axis,2] = sign 313s 313s else: 313s if inum==0: 313s m = int( c) 313s 313s if inum==1 and c!='/': 313s print( 'illegal num in symmetry xyz') 313s 313s 313s if inum==2: 313s n = int( c) 313s if n==5: 313s print( 'illegal translation in symmetry xyz') 313s 313s 313s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 313s 313s sign = 1 313s 313s 313s 313s inum = drel_runtime.aug_add(inum,1) 313s 313s 313s 313s 313s 313s SeitzFromJones = s 313s 313s 313s return SeitzFromJones 313s 313s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 313s def Closest (v,w,ciffile): 313s d = numpy.subtract(v,w) 313s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 313s 313s Closest = list( [drel_runtime.drel_add(v,t),t]) 313s 313s 313s return Closest 313s 313s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 313s def Symop (n,t,ciffile): 313s d = drel_runtime.drel_add(t,5) 313s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 313s 313s 313s return Symop 313s 313s Set sub_subject to space_group_symop 313s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 313s def SymEquiv (c,x,ciffile): 313s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 313s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 313s 313s 313s return SymEquiv 313s 313s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 313s def AtomType (s,ciffile): 313s m = len( s) 313s n = 1 313s 313s if m>1 and s[1] not in '0123456789': 313s n = 2 313s 313s 313s if m>2 and s[2] in '+-': 313s n = 3 313s 313s 313s if m>3 and s[3] in '+-': 313s n = 4 313s 313s 313s AtomType = s[0:n] 313s 313s 313s return AtomType 313s 313s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 313s def SymKey (s,ciffile): 313s if s=='.': 313s n = 1 313s 313s else: 313s n = int( s[0]) 313s 313s SymKey = n 313s 313s 313s return SymKey 313s 313s All recursive calls will set allow_defaults to False 313s Recursion watch: call stack: ['_refln.F_calc'] 313s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 313s Executing function for _refln.f_calc: 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 313s Aliases for _refln.f_complex: [] 313s Executing function for _refln.f_complex: 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 313s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 313s Executing function for _refln.hkl: 313s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 313s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 313s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 313s Function passed variables 0 0 3 313s Function passed variables 0 1 1 313s Function passed variables 1 1 1 313s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.index_l', '_refln.index_k', '_refln.f_meas'] 313s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 313s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 313s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl']} 313s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 313s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 313s Executing function for _refln.form_factor_table: 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 313s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 313s Executing function for _refln.sin_theta_over_lambda: 313s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 313s Function passed variables array([0, 0, 3]) 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 313s Aliases for _cell.reciprocal_metric_tensor: [] 313s Executing function for _cell.reciprocal_metric_tensor: 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 313s Aliases for _cell.reciprocal_vector_a: [] 313s Executing function for _cell.reciprocal_vector_a: 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 313s Aliases for _cell.vector_b: [] 313s Executing function for _cell.vector_b: 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 313s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 313s Executing function for _cell.orthogonal_matrix: 313s _cell.length_a: is_value False provide_value True value '11.520(12)' 313s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 313s Multiply 11.52 and 0.9998942911478927 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 313s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 313s Executing function for _cell.reciprocal_angle_gamma: 313s _cell.angle_alpha: is_value False provide_value True value '90.00000' 313s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 313s Multiply 6.123233995736766e-17 and -0.014539825647274367 313s _cell.angle_gamma: is_value False provide_value True value '90.00000' 313s _cell.angle_alpha: is_value False provide_value True value '90.00000' 313s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 313s Multiply 1.0 and 0.9998942911478927 313s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 313s Multiply 11.518782234023725 and 1.0 313s _cell.length_a: is_value False provide_value True value '11.520(12)' 313s Multiply -1 and 11.52 313s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 313s Multiply -11.52 and 0.9998942911478927 313s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 313s Multiply -11.518782234023725 and -1.6081226496766364e-16 313s _cell.length_b: is_value False provide_value True value '11.210(11)' 313s _cell.angle_alpha: is_value False provide_value True value '90.00000' 313s Multiply 11.21 and 1.0 313s _cell.length_a: is_value False provide_value True value '11.520(12)' 313s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 313s Multiply 11.52 and -0.014539825647274367 313s _cell.length_b: is_value False provide_value True value '11.210(11)' 313s _cell.angle_alpha: is_value False provide_value True value '90.00000' 313s Multiply 11.21 and 6.123233995736766e-17 313s _cell.length_c: is_value False provide_value True value '4.920(5)' 313s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 313s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 313s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 313s Executing function for _cell.vector_c: 313s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 313s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 313s _cell.volume: is_value False provide_value True value '635.3' 313s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 313s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 313s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 313s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 313s Aliases for _cell.reciprocal_vector_b: [] 313s Executing function for _cell.reciprocal_vector_b: 313s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 313s Aliases for _cell.vector_a: [] 313s Executing function for _cell.vector_a: 313s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 313s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 313s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 313s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 313s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 313s _cell.volume: is_value False provide_value True value '635.3' 313s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 313s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 313s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 313s Aliases for _cell.reciprocal_vector_c: [] 313s Executing function for _cell.reciprocal_vector_c: 313s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 313s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 313s _cell.volume: is_value False provide_value True value '635.3' 313s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 313s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 313s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 313s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 313s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 313s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 313s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 313s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 313s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 313s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 313s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 313s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 313s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 313s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 313s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 313s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 313s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 313s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 313s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 313s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 313s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 313s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 313s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 313s Function passed variables array([0, 1, 1]) 313s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 313s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 313s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 313s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 313s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 313s Function passed variables array([1, 1, 1]) 313s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 313s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 313s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 313s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 313s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 313s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.f_meas'] 313s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 313s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 313s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 313s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 313s Function passed variables 0.3049091767668818 313s names in cat = {'_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.radius_contact', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.length_neutron', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo'} 313s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.symbol'] 313s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 313s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 313s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 313s Derivation of _diffrn_radiation.probe failed, None returned 313s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 313s Derivation of _refln.form_factor_table failed, None returned 313s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 313s Derivation of _refln.f_complex failed, None returned 313s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 313s All recursive calls will set allow_defaults to True 313s Recursion watch: call stack: ['_refln.F_calc'] 313s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 313s Executing function for _refln.f_calc: 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 313s Aliases for _refln.f_complex: [] 313s Executing function for _refln.f_complex: 313s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 313s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 313s Executing function for _refln.form_factor_table: 313s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 313s Function passed variables 0.3049091767668818 313s names in cat = {'_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.radius_contact', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.length_neutron', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo'} 313s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.symbol'] 313s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 313s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 313s Set _diffrn_radiation.probe to derived value 'x-ray' 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 313s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 313s Executing function for _atom_type_scat.cromer_mann_coeffs: 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 313s Aliases for _atom_type_scat.cromer_mann_c: [] 313s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 313s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 313s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 313s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 313s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 313s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 313s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 313s Aliases for _atom_type_scat.cromer_mann_a1: [] 313s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 313s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 313s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 313s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 313s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 313s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 313s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 313s Aliases for _atom_type_scat.cromer_mann_b1: [] 313s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 313s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 313s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 313s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 313s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 313s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 313s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 313s Aliases for _atom_type_scat.cromer_mann_a2: [] 313s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 313s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 313s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 313s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 313s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 313s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 313s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 313s Aliases for _atom_type_scat.cromer_mann_b2: [] 313s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 313s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 313s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 313s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 313s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 313s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 313s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 313s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 313s Aliases for _atom_type_scat.cromer_mann_a3: [] 313s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 313s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 313s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 313s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 313s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 313s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 313s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 314s Aliases for _atom_type_scat.cromer_mann_b3: [] 314s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 314s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 314s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 314s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 314s Aliases for _atom_type_scat.cromer_mann_a4: [] 314s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 314s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 314s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 314s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 314s Aliases for _atom_type_scat.cromer_mann_b4: [] 314s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 314s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a4', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value False value [0.867, 0.865, 0.04081] 314s Turning [0.867, 0.865, 0.04081] into string 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 314s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 314s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 314s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 314s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 314s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a4', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value False value [0.867, 0.865, 0.04081] 314s Turning [0.867, 0.865, 0.04081] into string 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 314s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s Multiply -1 and 13.2771 314s Multiply -13.2771 and 0.3049091767668818 314s Multiply -4.048309630851566 and 0.3049091767668818 314s Multiply 3.0485 and 0.2910189898159272 314s Multiply -1 and 5.7011 314s Multiply -5.7011 and 0.3049091767668818 314s Multiply -1.7383177076656697 and 0.3049091767668818 314s Multiply 2.2868 and 0.5885878879015392 314s Multiply -1 and 0.3239 314s Multiply -0.3239 and 0.3049091767668818 314s Multiply -0.09876008235479301 and 0.3049091767668818 314s Multiply 1.5463 and 0.9703360197013864 314s Multiply -1 and 32.9089 314s Multiply -32.9089 and 0.3049091767668818 314s Multiply -10.034225607303636 and 0.3049091767668818 314s Multiply 0.867 and 0.04690985632547547 314s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s Multiply -1 and 20.8439 314s Multiply -20.8439 and 0.3049091767668818 314s Multiply -6.355496389611208 and 0.3049091767668818 314s Multiply 2.31 and 0.14401336487207397 314s Multiply -1 and 10.2075 314s Multiply -10.2075 and 0.3049091767668818 314s Multiply -3.1123604218479457 and 0.3049091767668818 314s Multiply 1.02 and 0.3871328922666994 314s Multiply -1 and 0.5687 314s Multiply -0.5687 and 0.3049091767668818 314s Multiply -0.17340184882732568 and 0.3049091767668818 314s Multiply 1.5886 and 0.9485015883890924 314s Multiply -1 and 51.6512 314s Multiply -51.6512 and 0.3049091767668818 314s Multiply -15.748924871021565 and 0.3049091767668818 314s Multiply 0.865 and 0.008213372031351644 314s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s Multiply -1 and 10.5109 314s Multiply -10.5109 and 0.3049091767668818 314s Multiply -3.204869866079018 and 0.3049091767668818 314s Multiply 0.493002 and 0.3763656132000126 314s Multiply -1 and 26.1257 314s Multiply -26.1257 and 0.3049091767668818 314s Multiply -7.965965679458523 and 0.3049091767668818 314s Multiply 0.322912 and 0.08813407561264751 314s Multiply -1 and 3.14236 314s Multiply -3.14236 and 0.3049091767668818 314s Multiply -0.9581344007051786 and 0.3049091767668818 314s Multiply 0.140191 and 0.746661030437359 314s Multiply -1 and 57.7997 314s Multiply -57.7997 and 0.3049091767668818 314s Multiply -17.62365894437274 and 0.3049091767668818 314s Multiply 0.04081 and 0.004637335421289799 314s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s Function passed variables 0.11099266814183356 314s names in cat = {'_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.radius_contact', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.length_neutron', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo'} 314s names in cat -> ['_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3'] 314s _atom_type_scat.Cromer_Mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s Multiply -1 and 13.2771 314s Multiply -13.2771 and 0.11099266814183356 314s Multiply -1.4736607541859386 and 0.11099266814183356 314s Multiply 3.0485 and 0.8491108472655889 314s Multiply -1 and 5.7011 314s Multiply -5.7011 and 0.11099266814183356 314s Multiply -0.6327803003434074 and 0.11099266814183356 314s Multiply 2.2868 and 0.9321756896230838 314s Multiply -1 and 0.3239 314s Multiply -0.3239 and 0.11099266814183356 314s Multiply -0.035950525211139894 and 0.11099266814183356 314s Multiply 1.5463 and 0.9960177057338953 314s Multiply -1 and 32.9089 314s Multiply -32.9089 and 0.11099266814183356 314s Multiply -3.652646616612787 and 0.11099266814183356 314s Multiply 0.867 and 0.6666987436723895 314s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s Multiply -1 and 20.8439 314s Multiply -20.8439 and 0.11099266814183356 314s Multiply -2.3135200754815646 and 0.11099266814183356 314s Multiply 2.31 and 0.7735354603668174 314s Multiply -1 and 10.2075 314s Multiply -10.2075 and 0.11099266814183356 314s Multiply -1.132957660057766 and 0.11099266814183356 314s Multiply 1.02 and 0.8818352837078964 314s Multiply -1 and 0.5687 314s Multiply -0.5687 and 0.11099266814183356 314s Multiply -0.06312153037226075 and 0.11099266814183356 314s Multiply 1.5886 and 0.9930184579202513 314s Multiply -1 and 51.6512 314s Multiply -51.6512 and 0.11099266814183356 314s Multiply -5.732904500727474 and 0.11099266814183356 314s Multiply 0.865 and 0.5292415332474728 314s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s Multiply -1 and 10.5109 314s Multiply -10.5109 and 0.11099266814183356 314s Multiply -1.1666328355719984 and 0.11099266814183356 314s Multiply 0.493002 and 0.8785454022227172 314s Multiply -1 and 26.1257 314s Multiply -26.1257 and 0.11099266814183356 314s Multiply -2.899761150073101 and 0.11099266814183356 314s Multiply 0.322912 and 0.7248052890535748 314s Multiply -1 and 3.14236 314s Multiply -3.14236 and 0.11099266814183356 314s Multiply -0.3487789206621721 and 0.11099266814183356 314s Multiply 0.140191 and 0.9620278265607721 314s Multiply -1 and 57.7997 314s Multiply -57.7997 and 0.11099266814183356 314s Multiply -6.415342920797538 and 0.11099266814183356 314s Multiply 0.04081 and 0.49063440175116685 314s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s Function passed variables 0.11971570659257973 314s names in cat = {'_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.radius_contact', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.length_neutron', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo'} 314s names in cat -> ['_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3'] 314s _atom_type_scat.Cromer_Mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s Multiply -1 and 13.2771 314s Multiply -13.2771 and 0.11971570659257973 314s Multiply -1.5894774080003404 and 0.11971570659257973 314s Multiply 3.0485 and 0.8267231443789187 314s Multiply -1 and 5.7011 314s Multiply -5.7011 and 0.11971570659257973 314s Multiply -0.6825112148549564 and 0.11971570659257973 314s Multiply 2.2868 and 0.9215416430914565 314s Multiply -1 and 0.3239 314s Multiply -0.3239 and 0.11971570659257973 314s Multiply -0.038775917365336574 and 0.11971570659257973 314s Multiply 1.5463 and 0.9953686714839597 314s Multiply -1 and 32.9089 314s Multiply -32.9089 and 0.11971570659257973 314s Multiply -3.9397122166845473 and 0.11971570659257973 314s Multiply 0.867 and 0.6239747152965283 314s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s Multiply -1 and 20.8439 314s Multiply -20.8439 and 0.11971570659257973 314s Multiply -2.495342216645073 and 0.11971570659257973 314s Multiply 2.31 and 0.7417584286682923 314s Multiply -1 and 10.2075 314s Multiply -10.2075 and 0.11971570659257973 314s Multiply -1.2219980750437576 and 0.11971570659257973 314s Multiply 1.02 and 0.8639050923674326 314s Multiply -1 and 0.5687 314s Multiply -0.5687 and 0.11971570659257973 314s Multiply -0.06808232233920009 and 0.11971570659257973 314s Multiply 1.5886 and 0.9918826021322389 314s Multiply -1 and 51.6512 314s Multiply -51.6512 and 0.11971570659257973 314s Multiply -6.183459904354654 and 0.11971570659257973 314s Multiply 0.865 and 0.4769911834315143 314s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s Multiply -1 and 10.5109 314s Multiply -10.5109 and 0.11971570659257973 314s Multiply -1.258319820423946 and 0.11971570659257973 314s Multiply 0.493002 and 0.8601567435315477 314s Multiply -1 and 26.1257 314s Multiply -26.1257 and 0.11971570659257973 314s Multiply -3.12765663572576 and 0.11971570659257973 314s Multiply 0.322912 and 0.6876814038335245 314s Multiply -1 and 3.14236 314s Multiply -3.14236 and 0.11971570659257973 314s Multiply -0.3761898477682588 and 0.11971570659257973 314s Multiply 0.140191 and 0.9559632257698577 314s Multiply -1 and 57.7997 314s Multiply -57.7997 and 0.11971570659257973 314s Multiply -6.919531926339131 and 0.11971570659257973 314s Multiply 0.04081 and 0.43675772011205416 314s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.f_meas'] 314s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 314s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 314s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 314s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} 314s names in cat = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.label_component_0', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 314s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site_aniso.U_23', '_atom_site.label'] 314s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 314s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 314s Executing function for _atom_site.site_symmetry_multiplicity: 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 314s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 314s Executing function for _atom_site.fract_xyz: 314s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 314s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 314s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 314s Function passed variables 0.5505 0.6374 0.1605 314s Function passed variables 0.4009 0.5162 0.229 314s Function passed variables 0.2501 0.5707 0.6014 314s Function passed variables 0.417 0.693 0.4954 314s Function passed variables 0.3145 0.6704 0.6425 314s Function passed variables 0.2789 0.7488 0.8378 314s Function passed variables 0.3417 0.8529 0.8859 314s Function passed variables 0.4445 0.8778 0.7425 314s Function passed variables 0.4797 0.7975 0.5487 314s Function passed variables 0.4549 0.6092 0.2873 314s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 314s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 314s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Function passed variables [0.5505, 0.6374, 0.1605] 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.operation_xyz'] 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 314s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 314s Aliases for _space_group_symop.r: [] 314s Executing function for _space_group_symop.r: 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 314s Aliases for _space_group_symop.seitz_matrix: [] 314s Executing function for _space_group_symop.seitz_matrix: 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 314s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 314s Function passed variables '+x,+y,+z' 314s Multiply 1 and 1 314s Multiply 1 and 1 314s Multiply 1 and 1 314s Function passed variables '1/2-x,1/2+y,-z' 314s Multiply 1 and 1 314s Multiply -1 and 1 314s Multiply 1 and 1 314s Multiply 1 and 1 314s Multiply -1 and 1 314s Function passed variables '-x,-y,-z' 314s Multiply -1 and 1 314s Multiply -1 and 1 314s Multiply -1 and 1 314s Function passed variables '1/2+x,1/2-y,+z' 314s Multiply 1 and 1 314s Multiply 1 and 1 314s Multiply 1 and 1 314s Multiply -1 and 1 314s Multiply 1 and 1 314s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 314s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix']} 314s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 314s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 314s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 314s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 314s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 314s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r']} 314s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 314s Aliases for _space_group_symop.t: [] 314s Executing function for _space_group_symop.t: 314s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Function passed variables array([[1., 0., 0., 0.], 314s [0., 1., 0., 0.], 314s [0., 0., 1., 0.], 314s [0., 0., 0., 1.]]) 314s Function passed variables array([[-1. , 0. , 0. , 0.5], 314s [ 0. , 1. , 0. , 0.5], 314s [ 0. , 0. , -1. , 0. ], 314s [ 0. , 0. , 0. , 1. ]]) 314s Function passed variables array([[-1., 0., 0., 0.], 314s [ 0., -1., 0., 0.], 314s [ 0., 0., -1., 0.], 314s [ 0., 0., 0., 1.]]) 314s Function passed variables array([[ 1. , 0. , 0. , 0.5], 314s [ 0. , -1. , 0. , 0.5], 314s [ 0. , 0. , 1. , 0. ], 314s [ 0. , 0. , 0. , 1. ]]) 314s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r'] 314s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 314s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 314s Aliases for _space_group.multiplicity: [] 314s Executing function for _space_group.multiplicity: 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Set _space_group.multiplicity to derived value 4 314s Function passed variables [0.4009, 0.5162, 0.229] 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group.multiplicity: is_value True provide_value True value 4 314s Function passed variables [0.2501, 0.5707, 0.6014] 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group.multiplicity: is_value True provide_value True value 4 314s Function passed variables [0.417, 0.693, 0.4954] 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group.multiplicity: is_value True provide_value True value 4 314s Function passed variables [0.3145, 0.6704, 0.6425] 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group.multiplicity: is_value True provide_value True value 4 314s Function passed variables [0.2789, 0.7488, 0.8378] 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group.multiplicity: is_value True provide_value True value 4 314s Function passed variables [0.3417, 0.8529, 0.8859] 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group.multiplicity: is_value True provide_value True value 4 314s Function passed variables [0.4445, 0.8778, 0.7425] 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group.multiplicity: is_value True provide_value True value 4 314s Function passed variables [0.4797, 0.7975, 0.5487] 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group.multiplicity: is_value True provide_value True value 4 314s Function passed variables [0.4549, 0.6092, 0.2873] 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group.multiplicity: is_value True provide_value True value 4 314s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 314s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 314s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 314s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 314s Executing function for _atom_site.type_symbol: 314s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s Function passed variables 'o1' 314s Function passed variables 'o2' 314s Function passed variables 'o3' 314s Function passed variables 'c1' 314s Function passed variables 'c2' 314s Function passed variables 'c3' 314s Function passed variables 'c4' 314s Function passed variables 'c5' 314s Function passed variables 'c6' 314s Function passed variables 'c7' 314s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.label', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 314s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 314s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 314s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 314s Executing function for _atom_type_scat.dispersion: 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s Function passed variables 0.047 0.032 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 314s Aliases for _reflns.apply_dispersion_to_fcalc: [] 314s **Tried pullbacks, obtained for reflns {} 314s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 314s Function passed variables 0.017 0.009 314s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 314s Function passed variables 0.0 0.0 314s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 314s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a4', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value False value [0.867, 0.865, 0.04081] 314s Turning [0.867, 0.865, 0.04081] into string 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 314s Multiply 4.0 and (4.072055605205534+0.032j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 314s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 314s Executing function for _atom_site.tensor_beta: 314s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 314s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 314s Function passed variables 'o1' 'uani' 0.035 None 314s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 314s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 314s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 314s Aliases for _atom_site_aniso.matrix_u: [] 314s Executing function for _atom_site_aniso.matrix_u: 314s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 314s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 314s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 314s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 314s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 314s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 314s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 314s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 314s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 314s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 314s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 314s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 314s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 314s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 314s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 314s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 314s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.u_11', '_atom_site_aniso.u_13', '_atom_site_aniso.u_22', '_atom_site_aniso.u_12', '_atom_site_aniso.u_23', '_atom_site_aniso.label'] 314s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 314s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 314s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 314s Aliases for _cell.convert_uij_to_betaij: [] 314s Executing function for _cell.convert_uij_to_betaij: 314s Multiply 1.4142 and 3.141592653589793 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 314s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 314s Executing function for _cell.reciprocal_length_a: 314s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 314s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 314s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 314s Executing function for _cell.reciprocal_length_b: 314s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 314s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 314s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 314s Executing function for _cell.reciprocal_length_c: 314s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 314s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 314s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 314s [0. , 0.08920574, 0. ], 314s [0. , 0. , 0.20327278]]) 314s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) 314s Multiply matrix([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 314s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 314s [-0.00317061, 0.01307879, -0.00277429], 314s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) 314s Function passed variables 'o2' 'uiso' 0.033 None 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 314s Aliases for _cell.convert_uiso_to_uij: [] 314s Executing function for _cell.convert_uiso_to_uij: 314s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 314s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 314s Executing function for _cell.reciprocal_angle_beta: 314s _cell.angle_alpha: is_value False provide_value True value '90.00000' 314s _cell.angle_gamma: is_value False provide_value True value '90.00000' 314s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 314s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 314s _cell.angle_alpha: is_value False provide_value True value '90.00000' 314s _cell.angle_gamma: is_value False provide_value True value '90.00000' 314s Multiply 1.0 and 1.0 314s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 314s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 314s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 314s Executing function for _cell.reciprocal_angle_alpha: 314s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 314s _cell.angle_gamma: is_value False provide_value True value '90.00000' 314s Multiply -0.014539825647274367 and 6.123233995736766e-17 314s _cell.angle_alpha: is_value False provide_value True value '90.00000' 314s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 314s _cell.angle_gamma: is_value False provide_value True value '90.00000' 314s Multiply 0.9998942911478927 and 1.0 314s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 314s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 314s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 314s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 314s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 314s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 314s Multiply array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 314s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 314s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 314s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 314s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 314s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) 314s Function passed variables 'o3' 'uani' 0.043 None 314s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 314s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 314s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 314s Multiply array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 314s [-0.003, 0.033, -0.007], 314s [ 0.018, -0.007, 0.064]]) 314s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 314s [-0.00118898, 0.01307879, -0.00277429], 314s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) 314s Function passed variables 'c1' 'uani' 0.029 None 314s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 314s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 314s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 314s Multiply array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 314s [ 0. , 0.036, -0.004], 314s [ 0.005, -0.004, 0.023]]) 314s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 314s [ 0. , 0.01426777, -0.00158531], 314s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) 314s Function passed variables 'c2' 'uani' 0.031 None 314s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 314s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 314s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 314s Multiply array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 314s [ 0.003, 0.032, -0.007], 314s [ 0.003, -0.007, 0.035]]) 314s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 314s [ 0.00118898, 0.01268246, -0.00277429], 314s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) 314s Function passed variables 'c3' 'uani' 0.04 None 314s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 314s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 314s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 314s Multiply array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 314s [ 0.011, 0.041, -0.01 ], 314s [ 0.003, -0.01 , 0.035]]) 314s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 314s [ 0.0043596 , 0.0162494 , -0.00396327], 314s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) 314s Function passed variables 'c4' 'uani' 0.045 None 314s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 314s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 314s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 314s Multiply array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 314s [ 0.014, 0.034, -0.01 ], 314s [-0.006, -0.01 , 0.045]]) 314s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 314s [ 0.00554858, 0.01347511, -0.00396327], 314s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) 314s Function passed variables 'c5' 'uani' 0.045 None 314s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 314s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 314s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 314s Multiply array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 314s [ 0.011, 0.042, -0.01 ], 314s [-0.002, -0.01 , 0.035]]) 314s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 314s [ 0.0043596 , 0.01664573, -0.00396327], 314s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) 314s Function passed variables 'c6' 'uani' 0.038 None 314s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 314s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 314s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 314s Multiply array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 314s [ 0.003, 0.026, -0.005], 314s [-0.002, -0.005, 0.044]]) 314s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 314s [ 0.00118898, 0.0103045 , -0.00198163], 314s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) 314s Function passed variables 'c7' 'uani' 0.029 None 314s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 314s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 314s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 314s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 314s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 314s Multiply array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 314s [ 0.005, 0.028, -0.002], 314s [ 0.006, -0.002, 0.031]]) 314s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 314s [ 0.00198163, 0.01109715, -0.00079265], 314s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 314s [0. , 0.39632687, 0. ], 314s [0. , 0. , 0.90310853]]) 314s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 314s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 314s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 314s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 314s Aliases for _space_group_symop.rt: [] 314s Executing function for _space_group_symop.rt: 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Function passed variables array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Function passed variables array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Function passed variables array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Function passed variables array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.t', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 314s _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 314s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 314s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 314s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 314s Multiply 6.283185307179586 and 0.48150000000000004 314s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 314s [-0.00122291, 0.00518347, -0.00250548], 314s [ 0.00592163, -0.00250548, 0.03507102]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 314s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 314s Multiply 6.283185307179586 and -0.48150000000000004 314s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 314s [-0.00122291, 0.00518347, -0.00250548], 314s [ 0.00592163, -0.00250548, 0.03507102]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 314s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 314s Multiply 6.283185307179586 and -0.48150000000000004 314s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 314s [-0.00122291, 0.00518347, -0.00250548], 314s [ 0.00592163, -0.00250548, 0.03507102]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 314s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 314s Multiply 6.283185307179586 and 0.48150000000000004 314s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 314s Multiply 4.0 and (4.072055605205534+0.032j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 314s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 314s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 314s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 314s Multiply 6.283185307179586 and 0.687 314s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 314s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 314s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 314s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 314s Multiply 6.283185307179586 and -0.687 314s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 314s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 314s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 314s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 314s Multiply 6.283185307179586 and -0.687 314s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 314s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 314s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 314s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 314s Multiply 6.283185307179586 and 0.687 314s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 314s Multiply 4.0 and (4.072055605205534+0.032j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 314s [-0.00045859, 0.00518347, -0.00250548], 314s [ 0.00626996, -0.00250548, 0.05219872]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 314s Multiply (16.288222420822137+0.128j) and 0.625134479785285 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 314s Multiply 6.283185307179586 and 1.8042000000000002 314s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 314s [-0.00045859, 0.00518347, -0.00250548], 314s [ 0.00626996, -0.00250548, 0.05219872]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 314s Multiply (16.288222420822137+0.128j) and 0.625134479785285 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 314s Multiply 6.283185307179586 and -1.8042000000000002 314s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 314s [-0.00045859, 0.00518347, -0.00250548], 314s [ 0.00626996, -0.00250548, 0.05219872]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 314s Multiply (16.288222420822137+0.128j) and 0.625134479785285 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 314s Multiply 6.283185307179586 and -1.8042000000000002 314s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 314s [-0.00045859, 0.00518347, -0.00250548], 314s [ 0.00626996, -0.00250548, 0.05219872]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 314s Multiply (16.288222420822137+0.128j) and 0.625134479785285 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 314s Multiply 6.283185307179586 and 1.8042000000000002 314s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (2.4740406130885555+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 314s [ 0. , 0.0056547 , -0.0014317 ], 314s [ 0.00174166, -0.0014317 , 0.01875892]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 314s Multiply 6.283185307179586 and 1.4862 314s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 314s [ 0. , 0.0056547 , -0.0014317 ], 314s [ 0.00174166, -0.0014317 , 0.01875892]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 314s Multiply 6.283185307179586 and -1.4862 314s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 314s [ 0. , 0.0056547 , -0.0014317 ], 314s [ 0.00174166, -0.0014317 , 0.01875892]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 314s Multiply 6.283185307179586 and -1.4862 314s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 314s [ 0. , 0.0056547 , -0.0014317 ], 314s [ 0.00174166, -0.0014317 , 0.01875892]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 314s Multiply 6.283185307179586 and 1.4862 314s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (2.4740406130885555+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 314s [ 0.00045859, 0.0050264 , -0.00250548], 314s [ 0.00104499, -0.00250548, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 314s Multiply 6.283185307179586 and 1.9274999999999998 314s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 314s [ 0.00045859, 0.0050264 , -0.00250548], 314s [ 0.00104499, -0.00250548, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 314s Multiply 6.283185307179586 and -1.9274999999999998 314s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 314s [ 0.00045859, 0.0050264 , -0.00250548], 314s [ 0.00104499, -0.00250548, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 314s Multiply 6.283185307179586 and -1.9274999999999998 314s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 314s [ 0.00045859, 0.0050264 , -0.00250548], 314s [ 0.00104499, -0.00250548, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 314s Multiply 6.283185307179586 and 1.9274999999999998 314s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (2.4740406130885555+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 314s [ 0.00168151, 0.00644007, -0.00357926], 314s [ 0.00104499, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 314s Multiply 6.283185307179586 and 2.5134 314s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 314s [ 0.00168151, 0.00644007, -0.00357926], 314s [ 0.00104499, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 314s Multiply 6.283185307179586 and -2.5134 314s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 314s [ 0.00168151, 0.00644007, -0.00357926], 314s [ 0.00104499, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 314s Multiply 6.283185307179586 and -2.5134 314s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 314s [ 0.00168151, 0.00644007, -0.00357926], 314s [ 0.00104499, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 314s Multiply 6.283185307179586 and 2.5134 314s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (2.4740406130885555+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 314s [ 0.0021401 , 0.00534055, -0.00357926], 314s [-0.00208999, -0.00357926, 0.03670223]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 314s Multiply 6.283185307179586 and 2.6577 314s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 314s [ 0.0021401 , 0.00534055, -0.00357926], 314s [-0.00208999, -0.00357926, 0.03670223]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 314s Multiply 6.283185307179586 and -2.6577 314s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 314s [ 0.0021401 , 0.00534055, -0.00357926], 314s [-0.00208999, -0.00357926, 0.03670223]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 314s Multiply 6.283185307179586 and -2.6577 314s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 314s [ 0.0021401 , 0.00534055, -0.00357926], 314s [-0.00208999, -0.00357926, 0.03670223]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 314s Multiply 6.283185307179586 and 2.6577 314s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (2.4740406130885555+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 314s [ 0.00168151, 0.00659715, -0.00357926], 314s [-0.00069666, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 314s Multiply 6.283185307179586 and 2.2275 314s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 314s [ 0.00168151, 0.00659715, -0.00357926], 314s [-0.00069666, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 314s Multiply 6.283185307179586 and -2.2275 314s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 314s [ 0.00168151, 0.00659715, -0.00357926], 314s [-0.00069666, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 314s Multiply 6.283185307179586 and -2.2275 314s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 314s [ 0.00168151, 0.00659715, -0.00357926], 314s [-0.00069666, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 314s Multiply 6.283185307179586 and 2.2275 314s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (2.4740406130885555+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 314s [ 0.00045859, 0.00408395, -0.00178963], 314s [-0.00069666, -0.00178963, 0.03588662]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 314s Multiply 6.283185307179586 and 1.6461 314s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 314s [ 0.00045859, 0.00408395, -0.00178963], 314s [-0.00069666, -0.00178963, 0.03588662]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 314s Multiply 6.283185307179586 and -1.6461 314s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 314s [ 0.00045859, 0.00408395, -0.00178963], 314s [-0.00069666, -0.00178963, 0.03588662]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 314s Multiply 6.283185307179586 and -1.6461 314s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 314s [ 0.00045859, 0.00408395, -0.00178963], 314s [-0.00069666, -0.00178963, 0.03588662]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 314s Multiply 6.283185307179586 and 1.6461 314s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (2.4740406130885555+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 314s [ 0.00076432, 0.0043981 , -0.00071585], 314s [ 0.00208999, -0.00071585, 0.02528376]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 314s Multiply 6.283185307179586 and 0.8619 314s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 314s [ 0.00076432, 0.0043981 , -0.00071585], 314s [ 0.00208999, -0.00071585, 0.02528376]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 314s Multiply 6.283185307179586 and -0.8619 314s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 314s [ 0.00076432, 0.0043981 , -0.00071585], 314s [ 0.00208999, -0.00071585, 0.02528376]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 314s Multiply 6.283185307179586 and -0.8619 314s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 314s Multiply -1 and array([0, 0, 3]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 314s [ 0.00076432, 0.0043981 , -0.00071585], 314s [ 0.00208999, -0.00071585, 0.02528376]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 314s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 314s Multiply 6.283185307179586 and 0.8619 314s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 314s _space_group.multiplicity: is_value True provide_value True value 4 314s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 314s names in cat = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.label_component_0', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 314s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site_aniso.matrix_U', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_23', '_atom_site.tensor_beta', '_atom_site.label'] 314s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 314s Multiply 4.0 and (7.136183774059499+0.032j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 314s [-0.00122291, 0.00518347, -0.00250548], 314s [ 0.00592163, -0.00250548, 0.03507102]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 314s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 314s Multiply 6.283185307179586 and 0.7978999999999999 314s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 314s [-0.00122291, 0.00518347, -0.00250548], 314s [ 0.00592163, -0.00250548, 0.03507102]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 314s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 314s Multiply 6.283185307179586 and 0.9769 314s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 314s [-0.00122291, 0.00518347, -0.00250548], 314s [ 0.00592163, -0.00250548, 0.03507102]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 314s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 314s Multiply 6.283185307179586 and -0.7978999999999999 314s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 314s [-0.00122291, 0.00518347, -0.00250548], 314s [ 0.00592163, -0.00250548, 0.03507102]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 314s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 314s Multiply 6.283185307179586 and 0.023100000000000037 314s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 314s Multiply 4.0 and (7.136183774059499+0.032j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 314s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 314s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 314s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 314s Multiply 6.283185307179586 and 0.7452 314s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 314s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 314s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 314s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 314s Multiply 6.283185307179586 and 0.7872 314s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 314s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 314s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 314s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 314s Multiply 6.283185307179586 and -0.7452 314s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 314s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 314s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 314s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 314s Multiply 6.283185307179586 and 0.21280000000000002 314s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 314s Multiply 4.0 and (7.136183774059499+0.032j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 314s [-0.00045859, 0.00518347, -0.00250548], 314s [ 0.00626996, -0.00250548, 0.05219872]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 314s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 314s Multiply 6.283185307179586 and 1.1721 314s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 314s [-0.00045859, 0.00518347, -0.00250548], 314s [ 0.00626996, -0.00250548, 0.05219872]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 314s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 314s Multiply 6.283185307179586 and 0.46929999999999994 314s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 314s [-0.00045859, 0.00518347, -0.00250548], 314s [ 0.00626996, -0.00250548, 0.05219872]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 314s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 314s Multiply 6.283185307179586 and -1.1721 314s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 314s [-0.00045859, 0.00518347, -0.00250548], 314s [ 0.00626996, -0.00250548, 0.05219872]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 314s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 314s Multiply 6.283185307179586 and 0.5307000000000001 314s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.954241951340578+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 314s [ 0. , 0.0056547 , -0.0014317 ], 314s [ 0.00174166, -0.0014317 , 0.01875892]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 314s Multiply 6.283185307179586 and 1.1884 314s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 314s [ 0. , 0.0056547 , -0.0014317 ], 314s [ 0.00174166, -0.0014317 , 0.01875892]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 314s Multiply 6.283185307179586 and 0.6976 314s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 314s [ 0. , 0.0056547 , -0.0014317 ], 314s [ 0.00174166, -0.0014317 , 0.01875892]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 314s Multiply 6.283185307179586 and -1.1884 314s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 314s [ 0. , 0.0056547 , -0.0014317 ], 314s [ 0.00174166, -0.0014317 , 0.01875892]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 314s Multiply 6.283185307179586 and 0.30240000000000006 314s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.954241951340578+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 314s [ 0.00045859, 0.0050264 , -0.00250548], 314s [ 0.00104499, -0.00250548, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 314s Multiply 6.283185307179586 and 1.3129 314s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 314s [ 0.00045859, 0.0050264 , -0.00250548], 314s [ 0.00104499, -0.00250548, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 314s Multiply 6.283185307179586 and 0.5278999999999999 314s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 314s [ 0.00045859, 0.0050264 , -0.00250548], 314s [ 0.00104499, -0.00250548, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 314s Multiply 6.283185307179586 and -1.3129 314s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 314s [ 0.00045859, 0.0050264 , -0.00250548], 314s [ 0.00104499, -0.00250548, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 314s Multiply 6.283185307179586 and 0.47209999999999996 314s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.954241951340578+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 314s [ 0.00168151, 0.00644007, -0.00357926], 314s [ 0.00104499, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 314s Multiply 6.283185307179586 and 1.5866 314s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 314s [ 0.00168151, 0.00644007, -0.00357926], 314s [ 0.00104499, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.958730971732089 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 314s Multiply 6.283185307179586 and 0.41100000000000014 314s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 314s [ 0.00168151, 0.00644007, -0.00357926], 314s [ 0.00104499, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 314s Multiply 6.283185307179586 and -1.5866 314s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 314s [ 0.00168151, 0.00644007, -0.00357926], 314s [ 0.00104499, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.958730971732089 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 314s Multiply 6.283185307179586 and 0.589 314s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.954241951340578+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 314s [ 0.0021401 , 0.00534055, -0.00357926], 314s [-0.00208999, -0.00357926, 0.03670223]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 314s Multiply 6.283185307179586 and 1.7388 314s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 314s [ 0.0021401 , 0.00534055, -0.00357926], 314s [-0.00208999, -0.00357926, 0.03670223]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 314s Multiply 6.283185307179586 and 0.46699999999999997 314s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 314s [ 0.0021401 , 0.00534055, -0.00357926], 314s [-0.00208999, -0.00357926, 0.03670223]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 314s Multiply 6.283185307179586 and -1.7388 314s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 314s [ 0.0021401 , 0.00534055, -0.00357926], 314s [-0.00208999, -0.00357926, 0.03670223]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 314s Multiply 6.283185307179586 and 0.533 314s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.954241951340578+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 314s [ 0.00168151, 0.00659715, -0.00357926], 314s [-0.00069666, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.972403145927135 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 314s Multiply 6.283185307179586 and 1.6203 314s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 314s [ 0.00168151, 0.00659715, -0.00357926], 314s [-0.00069666, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 314s Multiply 6.283185307179586 and 0.6353000000000001 314s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 314s [ 0.00168151, 0.00659715, -0.00357926], 314s [-0.00069666, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.972403145927135 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 314s Multiply 6.283185307179586 and -1.6203 314s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 314s [ 0.00168151, 0.00659715, -0.00357926], 314s [-0.00069666, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 314s Multiply 6.283185307179586 and 0.3647 314s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.954241951340578+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 314s [ 0.00045859, 0.00408395, -0.00178963], 314s [-0.00069666, -0.00178963, 0.03588662]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 314s Multiply 6.283185307179586 and 1.3462 314s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 314s [ 0.00045859, 0.00408395, -0.00178963], 314s [-0.00069666, -0.00178963, 0.03588662]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 314s Multiply 6.283185307179586 and 0.7487999999999999 314s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 314s [ 0.00045859, 0.00408395, -0.00178963], 314s [-0.00069666, -0.00178963, 0.03588662]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 314s Multiply 6.283185307179586 and -1.3462 314s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 314s [ 0.00045859, 0.00408395, -0.00178963], 314s [-0.00069666, -0.00178963, 0.03588662]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 314s Multiply 6.283185307179586 and 0.2512 314s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.954241951340578+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 314s [ 0.00076432, 0.0043981 , -0.00071585], 314s [ 0.00208999, -0.00071585, 0.02528376]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 314s Multiply 6.283185307179586 and 0.8965 314s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 314s [ 0.00076432, 0.0043981 , -0.00071585], 314s [ 0.00208999, -0.00071585, 0.02528376]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 314s Multiply 6.283185307179586 and 0.8219 314s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 314s [ 0.00076432, 0.0043981 , -0.00071585], 314s [ 0.00208999, -0.00071585, 0.02528376]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 314s Multiply 6.283185307179586 and -0.8965 314s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 314s Multiply -1 and array([0, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 314s [ 0.00076432, 0.0043981 , -0.00071585], 314s [ 0.00208999, -0.00071585, 0.02528376]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 314s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 314s Multiply 6.283185307179586 and 0.17810000000000004 314s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 314s _space_group.multiplicity: is_value True provide_value True value 4 314s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 314s names in cat = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.label_component_0', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 314s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site_aniso.matrix_U', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_23', '_atom_site.tensor_beta', '_atom_site.label'] 314s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 314s Multiply 4.0 and (7.0055715899384134+0.032j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 314s [-0.00122291, 0.00518347, -0.00250548], 314s [ 0.00592163, -0.00250548, 0.03507102]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 314s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 314s Multiply 6.283185307179586 and 1.3484 314s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 314s [-0.00122291, 0.00518347, -0.00250548], 314s [ 0.00592163, -0.00250548, 0.03507102]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 314s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 314s Multiply 6.283185307179586 and 0.9264 314s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 314s [-0.00122291, 0.00518347, -0.00250548], 314s [ 0.00592163, -0.00250548, 0.03507102]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 314s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 314s Multiply 6.283185307179586 and -1.3484 314s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 314s [-0.00122291, 0.00518347, -0.00250548], 314s [ 0.00592163, -0.00250548, 0.03507102]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 314s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 314s Multiply 6.283185307179586 and 1.0736 314s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 314s Multiply 4.0 and (7.0055715899384134+0.032j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 314s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 314s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 314s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 314s Multiply 6.283185307179586 and 1.1461000000000001 314s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 314s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 314s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 314s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 314s Multiply 6.283185307179586 and 0.8863 314s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 314s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 314s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 314s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 314s Multiply 6.283185307179586 and -1.1461000000000001 314s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 314s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 314s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 314s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 314s Multiply 6.283185307179586 and 1.1137000000000001 314s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 314s Multiply 4.0 and (7.0055715899384134+0.032j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 314s [-0.00045859, 0.00518347, -0.00250548], 314s [ 0.00626996, -0.00250548, 0.05219872]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 314s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 314s Multiply 6.283185307179586 and 1.4222000000000001 314s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 314s [-0.00045859, 0.00518347, -0.00250548], 314s [ 0.00626996, -0.00250548, 0.05219872]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 314s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 314s Multiply 6.283185307179586 and 0.7192 314s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 314s [-0.00045859, 0.00518347, -0.00250548], 314s [ 0.00626996, -0.00250548, 0.05219872]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 314s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 314s Multiply 6.283185307179586 and -1.4222000000000001 314s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 314s [-0.00045859, 0.00518347, -0.00250548], 314s [ 0.00626996, -0.00250548, 0.05219872]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 314s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 314s Multiply 6.283185307179586 and 1.2808000000000002 314s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.815547239854071+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 314s [ 0. , 0.0056547 , -0.0014317 ], 314s [ 0.00174166, -0.0014317 , 0.01875892]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 314s Multiply 6.283185307179586 and 1.6054 314s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 314s [ 0. , 0.0056547 , -0.0014317 ], 314s [ 0.00174166, -0.0014317 , 0.01875892]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.965677067624235 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 314s Multiply 6.283185307179586 and 0.7806 314s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 314s [ 0. , 0.0056547 , -0.0014317 ], 314s [ 0.00174166, -0.0014317 , 0.01875892]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 314s Multiply 6.283185307179586 and -1.6054 314s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 314s [ 0. , 0.0056547 , -0.0014317 ], 314s [ 0.00174166, -0.0014317 , 0.01875892]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.965677067624235 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 314s Multiply 6.283185307179586 and 1.2194 314s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.815547239854071+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 314s [ 0.00045859, 0.0050264 , -0.00250548], 314s [ 0.00104499, -0.00250548, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 314s Multiply 6.283185307179586 and 1.6274 314s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 314s [ 0.00045859, 0.0050264 , -0.00250548], 314s [ 0.00104499, -0.00250548, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 314s Multiply 6.283185307179586 and 0.7133999999999999 314s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 314s [ 0.00045859, 0.0050264 , -0.00250548], 314s [ 0.00104499, -0.00250548, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 314s Multiply 6.283185307179586 and -1.6274 314s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 314s [ 0.00045859, 0.0050264 , -0.00250548], 314s [ 0.00104499, -0.00250548, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 314s Multiply 6.283185307179586 and 1.2866 314s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.815547239854071+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 314s [ 0.00168151, 0.00644007, -0.00357926], 314s [ 0.00104499, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 314s Multiply 6.283185307179586 and 1.8655 314s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 314s [ 0.00168151, 0.00644007, -0.00357926], 314s [ 0.00104499, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 314s Multiply 6.283185307179586 and 0.6321000000000002 314s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 314s [ 0.00168151, 0.00644007, -0.00357926], 314s [ 0.00104499, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 314s Multiply 6.283185307179586 and -1.8655 314s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 314s [ 0.00168151, 0.00644007, -0.00357926], 314s [ 0.00104499, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 314s Multiply 6.283185307179586 and 1.3679 314s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.815547239854071+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 314s [ 0.0021401 , 0.00534055, -0.00357926], 314s [-0.00208999, -0.00357926, 0.03670223]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 314s Multiply 6.283185307179586 and 2.0805 314s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 314s [ 0.0021401 , 0.00534055, -0.00357926], 314s [-0.00208999, -0.00357926, 0.03670223]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 314s Multiply 6.283185307179586 and 0.6253000000000001 314s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 314s [ 0.0021401 , 0.00534055, -0.00357926], 314s [-0.00208999, -0.00357926, 0.03670223]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 314s Multiply 6.283185307179586 and -2.0805 314s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 314s [ 0.0021401 , 0.00534055, -0.00357926], 314s [-0.00208999, -0.00357926, 0.03670223]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 314s Multiply 6.283185307179586 and 1.3747 314s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.815547239854071+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 314s [ 0.00168151, 0.00659715, -0.00357926], 314s [-0.00069666, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 314s Multiply 6.283185307179586 and 2.0648 314s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 314s [ 0.00168151, 0.00659715, -0.00357926], 314s [-0.00069666, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 314s Multiply 6.283185307179586 and 0.6908 314s Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 314s [ 0.00168151, 0.00659715, -0.00357926], 314s [-0.00069666, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 314s Multiply 6.283185307179586 and -2.0648 314s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 314s [ 0.00168151, 0.00659715, -0.00357926], 314s [-0.00069666, -0.00357926, 0.02854618]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 314s Multiply 6.283185307179586 and 1.3092000000000001 314s Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.815547239854071+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 314s [ 0.00045859, 0.00408395, -0.00178963], 314s [-0.00069666, -0.00178963, 0.03588662]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 314s Multiply 6.283185307179586 and 1.8259 314s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 314s [ 0.00045859, 0.00408395, -0.00178963], 314s [-0.00069666, -0.00178963, 0.03588662]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 314s Multiply 6.283185307179586 and 0.7690999999999999 314s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 314s [ 0.00045859, 0.00408395, -0.00178963], 314s [-0.00069666, -0.00178963, 0.03588662]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 314s Multiply 6.283185307179586 and -1.8259 314s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 314s [ 0.00045859, 0.00408395, -0.00178963], 314s [-0.00069666, -0.00178963, 0.03588662]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 314s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 314s Multiply 6.283185307179586 and 1.2309 314s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 314s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 314s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 314s Multiply 4.0 and 1.0 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 314s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 314s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 314s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 314s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 314s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 314s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 314s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 314s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 314s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 314s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 314s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 314s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 314s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 314s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 314s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 314s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 314s Multiply 4.0 and (4.815547239854071+0.009j) 314s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 314s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 314s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 314s [ 0.00076432, 0.0043981 , -0.00071585], 314s [ 0.00208999, -0.00071585, 0.02528376]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) 314s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[1., 0., 0.], 314s [0., 1., 0.], 314s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 314s Multiply 6.283185307179586 and 1.3514 314s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 314s [ 0.00076432, 0.0043981 , -0.00071585], 314s [ 0.00208999, -0.00071585, 0.02528376]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., 1., 0.], 314s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 314s Multiply 6.283185307179586 and 0.8669999999999999 314s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 314s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 314s [ 0.00076432, 0.0043981 , -0.00071585], 314s [ 0.00208999, -0.00071585, 0.02528376]]) 314s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) 314s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 314s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 314s Multiply array([[-1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 314s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 314s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 314s Multiply 6.283185307179586 and -1.3514 314s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 314s Multiply -1 and array([1, 1, 1]) 314s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 314s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 314s [ 0., -1., 0.], 314s [ 0., 0., 1.]]) 315s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]. 315s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 315s [ 0.00076432, 0.0043981 , -0.00071585], 315s [ 0.00208999, -0.00071585, 0.02528376]]) 315s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 315s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 315s [ 0., -1., 0.], 315s [ 0., 0., 1.]]) 315s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 315s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 315s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 315s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 315s Multiply array([[ 1., 0., 0.], 315s [ 0., -1., 0.], 315s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 315s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 315s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 315s Multiply 6.283185307179586 and 1.133 315s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 315s _space_group.multiplicity: is_value True provide_value True value 4 315s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.f_meas'] 315s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 315s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 315s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 315s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 315s Function passed variables (-24.483011935688957-0.14531513873147306j) 315s Function passed variables (-32.10013070476692-0.022105624142555236j) 315s Function passed variables (6.968572973478574+0.03567944175180271j) 315s Adding _refln.f_calc, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.f_complex', '_refln.form_factor_table', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.f_meas'] 315s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 315s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 315s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 315s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 315s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 315s CIF_CORE3.0.06 is a DDLm dictionary 315s Import mode All applied to following frames 316s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 316s TEMPL_ATTR1.4.08 is a DDLm dictionary 316s Import mode All applied to following frames 316s [] 316s Loopable cats:[] 316s Expansion list:{} 316s Expansion cat/obj values: {} 316s Keys for categories{} 316s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 316s COM_VAL1.4.05 is a DDLm dictionary 316s Import mode All applied to following frames 316s [] 316s Loopable cats:[] 316s Expansion list:{} 316s Expansion cat/obj values: {} 316s Keys for categories{} 316s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 316s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 316s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 316s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 316s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 316s Doing full dictionary initialisation 316s Target id: _model_site.radius_contact 316s Found explicit loop category alias: m for model_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_type 316s Target id: _cell.metric_tensor 316s Found explicit loop category alias: c for cell 316s Target id: _refln.b_calc 316s Target id: _geom_hbond.distance_dh 316s Found explicit loop category alias: g for geom_hbond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: model_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_type 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_type 316s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 316s atomlist = list() 316s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_atom_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for __pi1 in __loop_range1: 316s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 316s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 316s 316s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 316s 316s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 316s 316s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 316s 316s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 316s 316s 316s molelist = list() 316s dmin = ciffile['_geom.bond_distance_min'] 316s m = 0 316s n = 0 316s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 316s if m1!=0: 316s continue 316s 316s m = drel_runtime.aug_add(m,1) 316s 316s n = drel_runtime.aug_add(n,1) 316s 316s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 316s 316s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 316s 316s while True: 316s connect = "no" 316s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 316s if m2!=m: 316s continue 316s 316s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 316s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 316s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_space_group_symop.id'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range2 = range(len(ciffile[__pycitems[0]])) 316s for ns in __loop_range2: 316s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 316s bxyz,tran = Closest( axyz,a2,ciffile) 316s 316s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 316s 316s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 316s 316s if d>dmin and d %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for i in __loop_range1: 316s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 316s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range2 = range(len(ciffile[__pycitems[0]])) 316s for j in __loop_range2: 316s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 316s continue 316s 316s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 316s 316s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 316s continue 316s 316s 316s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 316s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 316s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 316s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 316s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 316s 316s 316s 316s 316s 316s 316s Target id: _cell.reciprocal_orthogonal_matrix 316s Target id: _cell.vector_b 316s Target id: _atom_site.site_symmetry_multiplicity 316s Found explicit loop category alias: a for atom_site 316s Target id: _refln.sin_theta_over_lambda 316s Found explicit loop category alias: r for refln 316s Target id: _refln.f_complex 316s Found explicit loop category alias: r for refln 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_type_scat 316s Target id: _diffrn_reflns_transf_matrix.tij 316s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 316s Target id: _cell.convert_uiso_to_uij 316s Found explicit loop category alias: c for cell 316s Target id: _geom_angle.value 316s Found explicit loop category alias: a for geom_angle 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _atom_sites_cartn_transform.mat_13 316s Target id: _cell.volume 316s Found explicit loop category alias: c for cell 316s Target id: _geom_hbond.angle_dha 316s Found explicit loop category alias: a for geom_hbond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _diffrn_reflns.limit_max 316s Found explicit loop category alias: t for diffrn_reflns 316s Target id: _cell.vector_a 316s Target id: _cell.reciprocal_angle_gamma 316s Found explicit loop category alias: c for cell 316s Target id: _atom_sites_cartn_transform.mat_12 316s Target id: _exptl_crystal_face.hkl 316s Found explicit loop category alias: f for exptl_crystal_face 316s Target id: _refine_diff.density_min 316s Target id: _reflns.limit_min 316s Found explicit loop category alias: t for reflns 316s Target id: _space_group_symop.seitz_matrix 316s Target id: _diffrn_orient_matrix.ubij 316s Found explicit loop category alias: o for diffrn_orient_matrix 316s Target id: _geom_contact.distance 316s Found explicit loop category alias: c for geom_contact 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _cell.reciprocal_length_a 316s Target id: _model_site.type_symbol 316s Target id: _cell.reciprocal_metric_tensor 316s Found explicit loop category alias: c for cell 316s Target id: _cell_measurement_refln.hkl 316s Found explicit loop category alias: c for cell_measurement_refln 316s Target id: _atom_type_scat.cromer_mann_coeffs 316s Found explicit loop category alias: t for atom_type_scat 316s Target id: _refln.intensity_calc 316s Target id: _atom_site.type_symbol 316s Target id: _reflns.limit_max 316s Found explicit loop category alias: t for reflns 316s Target id: _refine_diff.density_max 316s Target id: _diffrn_refln.hkl 316s Found explicit loop category alias: a for diffrn_refln 316s Target id: _atom_type.key 316s Target id: _refln.form_factor_table 316s Found explicit loop category alias: r for refln 316s Target id: _atom_sites_cartn_transform.mat_11 316s Target id: _cell.vector_c 316s Target id: _refln.f_squared_meas 316s Target id: _refine_ls.f_calc_precision 316s Target id: _space_group_symop.id 316s Target id: _exptl_crystal.f_000 316s Target id: _atom_type_scat.dispersion 316s Found explicit loop category alias: s for atom_type_scat 316s Target id: _cell.convert_uij_to_betaij 316s Found explicit loop category alias: c for cell 316s Target id: _cell.reciprocal_vector_b 316s Found explicit loop category alias: c for cell 316s Target id: _refln.hkl 316s Found explicit loop category alias: r for refln 316s Target id: _cell.reciprocal_length_b 316s Target id: _atom_sites_cartn_transform.mat_32 316s Target id: _refln.phase_calc 316s Target id: _model_site.cartn_xyz 316s Found explicit loop category alias: m for model_site 316s Target id: _refln.b_meas 316s Target id: _atom_site.tensor_beta 316s Found explicit loop category alias: a for atom_site 316s Target id: _space_group.multiplicity 316s Target id: geom_angle 316s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 316s dmin = ciffile['_geom.bond_distance_min'] 316s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for i in __loop_range1: 316s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 316s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range2 = range(len(ciffile[__pycitems[0]])) 316s for j in __loop_range2: 316s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 316s continue 316s 316s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 316s 316s d1 = numpy.linalg.norm( v1) 316s 316s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 316s continue 316s 316s 316s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 316s 316s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range3 = range(len(ciffile[__pycitems[0]])) 316s __loop_range3 = [a for a in __loop_range3 if a > j] 316s for k in __loop_range3: 316s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 316s continue 316s 316s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 316s 316s d2 = numpy.linalg.norm( v2) 316s 316s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 316s continue 316s 316s 316s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 316s 316s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 316s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 316s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 316s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 316s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 316s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 316s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 316s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 316s 316s 316s 316s 316s 316s 316s 316s 316s Target id: _cell.reciprocal_vector_c 316s Found explicit loop category alias: c for cell 316s Target id: _cell.reciprocal_vector_a 316s Found explicit loop category alias: c for cell 316s Target id: _refln.f_meas 316s Target id: _atom_sites_cartn_transform.mat_22 316s Target id: _refln.f_squared_calc 316s Target id: _cell.atomic_mass 316s Target id: _geom_bond.distance 316s Found explicit loop category alias: b for geom_bond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _atom_sites_fract_transform.matrix 316s Found explicit loop category alias: a for atom_sites_fract_transform 316s Target id: _cell.reciprocal_length_c 316s Target id: atom_type 316s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 316s typelist = list() 316s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_atom_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for __pi1 in __loop_range1: 316s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 316s if type not in typelist: 316s typelist = drel_runtime.aug_append(typelist,type) 316s 316s 316s 316s for type in copy(typelist): 316s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 316s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 316s 316s 316s 316s Target id: _cell.reciprocal_angle_alpha 316s Found explicit loop category alias: c for cell 316s Target id: _exptl_crystal.colour 316s Target id: _refln.f_squared_meas_su 316s Target id: _space_group_symop.r 316s Target id: _model_site.fract_xyz 316s Found explicit loop category alias: m for model_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _space_group.crystal_system 316s Target id: _atom_type_scat.hi_ang_fox_coeffs 316s Found explicit loop category alias: t for atom_type_scat 316s Target id: _refln.f_meas_su 316s Target id: _diffrn_orient_refln.hkl 316s Found explicit loop category alias: a for diffrn_orient_refln 316s Target id: geom_contact 316s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 316s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for __pi1 in __loop_range1: 316s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 316s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 316s 316s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range2 = range(len(ciffile[__pycitems[0]])) 316s for __pi2 in __loop_range2: 316s if ciffile["_model_site.symop"][__pi2]!='1_555': 316s continue 316s 316s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 316s 316s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 316s 316s label = ciffile["_model_site.label"][__pi2] 316s 316s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_space_group_symop.id'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range3 = range(len(ciffile[__pycitems[0]])) 316s for ns in __loop_range3: 316s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 316s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 316s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 316s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 316s tran = list( StarList([i,j,k])) 316s bxyz = drel_runtime.drel_add(axyz,tran) 316s 316s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 316s 316s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 316s 316s if dradc: 316s continue 316s 316s 316s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 316s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 316s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 316s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 316s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 316s 316s 316s 316s 316s 316s 316s 316s 316s 316s 316s 317s 317s Target id: _atom_sites_cartn_transform.mat_21 317s Target id: _refln.a_meas 317s Target id: _atom_site_aniso.matrix_b 317s Found explicit loop category alias: a for atom_site_aniso 317s Target id: _geom_hbond.distance_da 317s Found explicit loop category alias: g for geom_hbond 317s Found category used as item tag: subscribing 317s Set sub_subject to atom_site 317s Found category used as item tag: subscribing 317s Set sub_subject to atom_site 317s Target id: _atom_type.number_in_cell 317s Found explicit loop category alias: t for atom_type 317s Target id: _refln.f_calc 317s Target id: _space_group_symop.rt 317s Target id: _reflns_shell.d_res_limits 317s Found explicit loop category alias: s for reflns_shell 317s Target id: _geom_hbond.distance_ha 317s Found explicit loop category alias: g for geom_hbond 317s Found category used as item tag: subscribing 317s Set sub_subject to atom_site 317s Found category used as item tag: subscribing 317s Set sub_subject to atom_site 317s Target id: _model_site.radius_bond 317s Found explicit loop category alias: m for model_site 317s Found category used as item tag: subscribing 317s Set sub_subject to atom_type 317s Target id: _model_site.adp_matrix_beta 317s Found explicit loop category alias: m for model_site 317s Set sub_subject to atom_site 317s Set sub_subject to space_group_symop 317s Target id: _cell.orthogonal_matrix 317s Found explicit loop category alias: c for cell 317s Target id: _exptl_crystal.density_diffrn 317s Target id: _model_site.adp_eigen_system 317s Target id: _refine_diff.density_rms 317s Target id: geom_torsion 317s Syntax error at position 1410, line 47683 token =, value = 317s Surrounding text: .atom_site_label_1 = m1.label 317s .atom_site_label_2 *= m2.label 317s .atom_site_label_3 = m3.label 317s 317s Syntax error in method for geom_torsion; leaving as is 317s ("", 'SyntaxError()') 317s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 317s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 317s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 317s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 317s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 317s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 317s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 317s tok = call_errorfunc(self.errorfunc, errtoken, self) 317s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 317s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 317s r = errorfunc(token) 317s ^^^^^^^^^^^^^^^^ 317s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 317s raise SyntaxError 317s None 317s Target id: _atom_site.cartn_xyz 317s Found explicit loop category alias: a for atom_site 317s Target id: _atom_site_aniso.type_symbol 317s Target id: _atom_site_aniso.matrix_u 317s Found explicit loop category alias: a for atom_site_aniso 317s Target id: _atom_sites_cartn_transform.mat_31 317s Target id: _atom_type_scat.dispersion_real 317s Found explicit loop category alias: q for atom_type_scat 317s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 317s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 317s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 317s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 317s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 317s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 317s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 317s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 317s def SymLat (s,ciffile): 317s if s[0]==' ': 317s v = StarList([5,5,5]) 317s 317s else: 317s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 317s 317s SymLat = numpy.subtract(v,5) 317s 317s 317s return SymLat 317s 317s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 317s def SeitzFromJones (j,ciffile): 317s joneschrs = "123456xyz/,+- " 317s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 317s 317s axis = 0 317s 317s sign = 1 317s 317s inum = 0 317s 317s for i in range(0,numpy.subtract(len( j),1)+1,1): 317s c = j[i] 317s if c not in joneschrs: 317s print( 'illegal char in symmetry xyz') 317s 317s 317s if c==' ': 317s continue 317s 317s 317s if c==',': 317s axis = drel_runtime.aug_add(axis,1) 317s inum = 0 317s 317s sign = 1 317s 317s 317s elif c=='+': 317s sign = drel_runtime.drel_dot(+1,1) 317s 317s elif c=='-': 317s sign = drel_runtime.drel_dot(-1,1) 317s 317s elif c=='x': 317s s[axis,0] = sign 317s 317s elif c=='y': 317s s[axis,1] = sign 317s 317s elif c=='z': 317s s[axis,2] = sign 317s 317s else: 317s if inum==0: 317s m = int( c) 317s 317s if inum==1 and c!='/': 317s print( 'illegal num in symmetry xyz') 317s 317s 317s if inum==2: 317s n = int( c) 317s if n==5: 317s print( 'illegal translation in symmetry xyz') 317s 317s 317s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 317s 317s sign = 1 317s 317s 317s 317s inum = drel_runtime.aug_add(inum,1) 317s 317s 317s 317s 317s 317s SeitzFromJones = s 317s 317s 317s return SeitzFromJones 317s 317s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 317s def Closest (v,w,ciffile): 317s d = numpy.subtract(v,w) 317s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 317s 317s Closest = list( [drel_runtime.drel_add(v,t),t]) 317s 317s 317s return Closest 317s 317s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 317s def Symop (n,t,ciffile): 317s d = drel_runtime.drel_add(t,5) 317s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 317s 317s 317s return Symop 317s 317s Set sub_subject to space_group_symop 317s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 317s def SymEquiv (c,x,ciffile): 317s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 317s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 317s 317s 317s return SymEquiv 317s 317s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 317s def AtomType (s,ciffile): 317s m = len( s) 317s n = 1 317s 317s if m>1 and s[1] not in '0123456789': 317s n = 2 317s 317s 317s if m>2 and s[2] in '+-': 317s n = 3 317s 317s 317s if m>3 and s[3] in '+-': 317s n = 4 317s 317s 317s AtomType = s[0:n] 317s 317s 317s return AtomType 317s 317s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 317s def SymKey (s,ciffile): 317s if s=='.': 317s n = 1 317s 317s else: 317s n = int( s[0]) 317s 317s SymKey = n 317s 317s 317s return SymKey 317s 317s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 317s All recursive calls will set allow_defaults to False 317s Recursion watch: call stack: ['_atom_type.number_in_cell'] 317s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 317s Executing function for _atom_type.number_in_cell: 317s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 317s Function passed variables 'o' 317s names in cat = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.label_component_0', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 317s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site_aniso.U_23', '_atom_site.label'] 317s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 317s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 317s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 317s Executing function for _atom_site.type_symbol: 317s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 317s Function passed variables 'o1' 317s Function passed variables 'o2' 317s Function passed variables 'o3' 317s Function passed variables 'c1' 317s Function passed variables 'c2' 317s Function passed variables 'c3' 317s Function passed variables 'c4' 317s Function passed variables 'c5' 317s Function passed variables 'c6' 317s Function passed variables 'c7' 317s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 317s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 317s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 317s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 317s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 317s Executing function for _atom_site.site_symmetry_multiplicity: 317s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 317s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 317s Executing function for _atom_site.fract_xyz: 317s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 317s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 317s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 317s Function passed variables 0.5505 0.6374 0.1605 317s Function passed variables 0.4009 0.5162 0.229 317s Function passed variables 0.2501 0.5707 0.6014 317s Function passed variables 0.417 0.693 0.4954 317s Function passed variables 0.3145 0.6704 0.6425 317s Function passed variables 0.2789 0.7488 0.8378 317s Function passed variables 0.3417 0.8529 0.8859 317s Function passed variables 0.4445 0.8778 0.7425 317s Function passed variables 0.4797 0.7975 0.5487 317s Function passed variables 0.4549 0.6092 0.2873 317s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 317s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 317s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 317s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 317s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 317s Function passed variables [0.5505, 0.6374, 0.1605] 317s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 317s names in cat -> ['_space_group_symop.operation_xyz'] 317s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 317s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 317s Aliases for _space_group_symop.r: [] 317s Executing function for _space_group_symop.r: 317s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 317s Aliases for _space_group_symop.seitz_matrix: [] 317s Executing function for _space_group_symop.seitz_matrix: 317s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 317s Function passed variables '+x,+y,+z' 317s Multiply 1 and 1 317s Multiply 1 and 1 317s Multiply 1 and 1 317s Function passed variables '1/2-x,1/2+y,-z' 317s Multiply 1 and 1 317s Multiply -1 and 1 317s Multiply 1 and 1 317s Multiply 1 and 1 317s Multiply -1 and 1 317s Function passed variables '-x,-y,-z' 317s Multiply -1 and 1 317s Multiply -1 and 1 317s Multiply -1 and 1 317s Function passed variables '1/2+x,1/2-y,+z' 317s Multiply 1 and 1 317s Multiply 1 and 1 317s Multiply 1 and 1 317s Multiply -1 and 1 317s Multiply 1 and 1 317s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 317s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 317s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 317s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 317s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 317s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 317s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 317s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 317s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 317s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 317s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 317s Aliases for _space_group_symop.t: [] 317s Executing function for _space_group_symop.t: 317s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s Function passed variables array([[1., 0., 0., 0.], 317s [0., 1., 0., 0.], 317s [0., 0., 1., 0.], 317s [0., 0., 0., 1.]]) 317s Function passed variables array([[-1. , 0. , 0. , 0.5], 317s [ 0. , 1. , 0. , 0.5], 317s [ 0. , 0. , -1. , 0. ], 317s [ 0. , 0. , 0. , 1. ]]) 317s Function passed variables array([[-1., 0., 0., 0.], 317s [ 0., -1., 0., 0.], 317s [ 0., 0., -1., 0.], 317s [ 0., 0., 0., 1.]]) 317s Function passed variables array([[ 1. , 0. , 0. , 0.5], 317s [ 0. , -1. , 0. , 0.5], 317s [ 0. , 0. , 1. , 0. ], 317s [ 0. , 0. , 0. , 1. ]]) 317s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 317s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 317s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., 1., 0.], 317s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[ 1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 317s Aliases for _space_group.multiplicity: [] 317s Executing function for _space_group.multiplicity: 317s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 317s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 317s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s Set _space_group.multiplicity to derived value 4 317s Function passed variables [0.4009, 0.5162, 0.229] 317s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 317s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 317s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[1., 0., 0.], 317s [0., 1., 0.], 317s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., 1., 0.], 317s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[ 1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group.multiplicity: is_value True provide_value True value 4 317s Function passed variables [0.2501, 0.5707, 0.6014] 317s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 317s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 317s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[1., 0., 0.], 317s [0., 1., 0.], 317s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., 1., 0.], 317s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[ 1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group.multiplicity: is_value True provide_value True value 4 317s Function passed variables [0.417, 0.693, 0.4954] 317s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 317s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 317s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[1., 0., 0.], 317s [0., 1., 0.], 317s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., 1., 0.], 317s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[ 1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group.multiplicity: is_value True provide_value True value 4 317s Function passed variables [0.3145, 0.6704, 0.6425] 317s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 317s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 317s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[1., 0., 0.], 317s [0., 1., 0.], 317s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., 1., 0.], 317s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[ 1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group.multiplicity: is_value True provide_value True value 4 317s Function passed variables [0.2789, 0.7488, 0.8378] 317s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 317s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 317s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[1., 0., 0.], 317s [0., 1., 0.], 317s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., 1., 0.], 317s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[ 1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group.multiplicity: is_value True provide_value True value 4 317s Function passed variables [0.3417, 0.8529, 0.8859] 317s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 317s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 317s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[1., 0., 0.], 317s [0., 1., 0.], 317s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., 1., 0.], 317s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[ 1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group.multiplicity: is_value True provide_value True value 4 317s Function passed variables [0.4445, 0.8778, 0.7425] 317s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 317s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 317s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[1., 0., 0.], 317s [0., 1., 0.], 317s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]x 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., 1., 0.], 317s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[ 1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group.multiplicity: is_value True provide_value True value 4 317s Function passed variables [0.4797, 0.7975, 0.5487] 317s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 317s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 317s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[1., 0., 0.], 317s [0., 1., 0.], 317s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., 1., 0.], 317s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[ 1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group.multiplicity: is_value True provide_value True value 4 317s Function passed variables [0.4549, 0.6092, 0.2873] 317s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 317s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 317s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[1., 0., 0.], 317s [0., 1., 0.], 317s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., 1., 0.], 317s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[-1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 317s Multiply array([[ 1., 0., 0.], 317s [ 0., -1., 0.], 317s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 317s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 317s _space_group.multiplicity: is_value True provide_value True value 4 317s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 317s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 317s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 317s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 317s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 317s Multiply 1.0 and 4.0 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 317s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 317s Multiply 1.0 and 4.0 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 317s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 317s Multiply 1.0 and 4.0 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s Function passed variables 'c' 317s names in cat = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.label_component_0', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 317s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_23', '_atom_site.label'] 317s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 317s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 317s Multiply 1.0 and 4.0 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 317s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 317s Multiply 1.0 and 4.0 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 317s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 317s Multiply 1.0 and 4.0 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 317s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 317s Multiply 1.0 and 4.0 317s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 317s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 317s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 318s Multiply 1.0 and 4.0 318s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 318s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 318s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 318s Multiply 1.0 and 4.0 318s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 318s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 318s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 318s Multiply 1.0 and 4.0 318s Function passed variables 'h' 318s names in cat = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.label_component_0', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 318s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_23', '_atom_site.label'] 318s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 318s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 318s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 318s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 318s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 318s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 318s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 318s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 318s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 318s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 318s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 318s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.oxidation_number'] 318s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 318s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 318s Turning [12.0, 28.0, 0.0] into string 318s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 318s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 318s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 318s CIF_CORE3.0.06 is a DDLm dictionary 318s Import mode All applied to following frames 319s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 319s TEMPL_ATTR1.4.08 is a DDLm dictionary 319s Import mode All applied to following frames 319s [] 319s Loopable cats:[] 319s Expansion list:{} 319s Expansion cat/obj values: {} 319s Keys for categories{} 319s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 319s COM_VAL1.4.05 is a DDLm dictionary 319s Import mode All applied to following frames 319s [] 319s Loopable cats:[] 319s Expansion list:{} 319s Expansion cat/obj values: {} 319s Keys for categories{} 319s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 319s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 319s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 319s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 319s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 319s Doing full dictionary initialisation 319s Target id: _model_site.radius_contact 319s Found explicit loop category alias: m for model_site 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_type 319s Target id: _cell.metric_tensor 319s Found explicit loop category alias: c for cell 319s Target id: _refln.b_calc 319s Target id: _geom_hbond.distance_dh 319s Found explicit loop category alias: g for geom_hbond 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: model_site 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_type 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_type 319s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 319s atomlist = list() 319s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_atom_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range1 = range(len(ciffile[__pycitems[0]])) 319s for __pi1 in __loop_range1: 319s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 319s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 319s 319s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 319s 319s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 319s 319s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 319s 319s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 319s 319s 319s molelist = list() 319s dmin = ciffile['_geom.bond_distance_min'] 319s m = 0 319s n = 0 319s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 319s if m1!=0: 319s continue 319s 319s m = drel_runtime.aug_add(m,1) 319s 319s n = drel_runtime.aug_add(n,1) 319s 319s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 319s 319s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 319s 319s while True: 319s connect = "no" 319s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 319s if m2!=m: 319s continue 319s 319s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 319s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 319s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_space_group_symop.id'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range2 = range(len(ciffile[__pycitems[0]])) 319s for ns in __loop_range2: 319s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 319s bxyz,tran = Closest( axyz,a2,ciffile) 319s 319s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 319s 319s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 319s 319s if d>dmin and d %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range1 = range(len(ciffile[__pycitems[0]])) 319s for i in __loop_range1: 319s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 319s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range2 = range(len(ciffile[__pycitems[0]])) 319s for j in __loop_range2: 319s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 319s continue 319s 319s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 319s 319s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 319s continue 319s 319s 319s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 319s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 319s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 319s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 319s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 319s 319s 319s 319s 319s 319s 319s Target id: _cell.reciprocal_orthogonal_matrix 319s Target id: _cell.vector_b 319s Target id: _atom_site.site_symmetry_multiplicity 319s Found explicit loop category alias: a for atom_site 319s Target id: _refln.sin_theta_over_lambda 319s Found explicit loop category alias: r for refln 319s Target id: _refln.f_complex 319s Found explicit loop category alias: r for refln 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_type_scat 319s Target id: _diffrn_reflns_transf_matrix.tij 319s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 319s Target id: _cell.convert_uiso_to_uij 319s Found explicit loop category alias: c for cell 319s Target id: _geom_angle.value 319s Found explicit loop category alias: a for geom_angle 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _atom_sites_cartn_transform.mat_13 319s Target id: _cell.volume 319s Found explicit loop category alias: c for cell 319s Target id: _geom_hbond.angle_dha 319s Found explicit loop category alias: a for geom_hbond 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _diffrn_reflns.limit_max 319s Found explicit loop category alias: t for diffrn_reflns 319s Target id: _cell.vector_a 319s Target id: _cell.reciprocal_angle_gamma 319s Found explicit loop category alias: c for cell 319s Target id: _atom_sites_cartn_transform.mat_12 319s Target id: _exptl_crystal_face.hkl 319s Found explicit loop category alias: f for exptl_crystal_face 319s Target id: _refine_diff.density_min 319s Target id: _reflns.limit_min 319s Found explicit loop category alias: t for reflns 319s Target id: _space_group_symop.seitz_matrix 319s Target id: _diffrn_orient_matrix.ubij 319s Found explicit loop category alias: o for diffrn_orient_matrix 319s Target id: _geom_contact.distance 319s Found explicit loop category alias: c for geom_contact 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _cell.reciprocal_length_a 319s Target id: _model_site.type_symbol 319s Target id: _cell.reciprocal_metric_tensor 319s Found explicit loop category alias: c for cell 319s Target id: _cell_measurement_refln.hkl 319s Found explicit loop category alias: c for cell_measurement_refln 319s Target id: _atom_type_scat.cromer_mann_coeffs 319s Found explicit loop category alias: t for atom_type_scat 319s Target id: _refln.intensity_calc 319s Target id: _atom_site.type_symbol 319s Target id: _reflns.limit_max 319s Found explicit loop category alias: t for reflns 319s Target id: _refine_diff.density_max 319s Target id: _diffrn_refln.hkl 319s Found explicit loop category alias: a for diffrn_refln 319s Target id: _atom_type.key 319s Target id: _refln.form_factor_table 319s Found explicit loop category alias: r for refln 319s Target id: _atom_sites_cartn_transform.mat_11 319s Target id: _cell.vector_c 319s Target id: _refln.f_squared_meas 319s Target id: _refine_ls.f_calc_precision 319s Target id: _space_group_symop.id 319s Target id: _exptl_crystal.f_000 319s Target id: _atom_type_scat.dispersion 319s Found explicit loop category alias: s for atom_type_scat 319s Target id: _cell.convert_uij_to_betaij 319s Found explicit loop category alias: c for cell 319s Target id: _cell.reciprocal_vector_b 319s Found explicit loop category alias: c for cell 319s Target id: _refln.hkl 319s Found explicit loop category alias: r for refln 319s Target id: _cell.reciprocal_length_b 319s Target id: _atom_sites_cartn_transform.mat_32 319s Target id: _refln.phase_calc 319s Target id: _model_site.cartn_xyz 319s Found explicit loop category alias: m for model_site 319s Target id: _refln.b_meas 319s Target id: _atom_site.tensor_beta 319s Found explicit loop category alias: a for atom_site 319s Target id: _space_group.multiplicity 319s Target id: geom_angle 319s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 319s dmin = ciffile['_geom.bond_distance_min'] 319s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range1 = range(len(ciffile[__pycitems[0]])) 319s for i in __loop_range1: 319s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 319s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range2 = range(len(ciffile[__pycitems[0]])) 319s for j in __loop_range2: 319s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 319s continue 319s 319s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 319s 319s d1 = numpy.linalg.norm( v1) 319s 319s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 319s continue 319s 319s 319s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 319s 319s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range3 = range(len(ciffile[__pycitems[0]])) 319s __loop_range3 = [a for a in __loop_range3 if a > j] 319s for k in __loop_range3: 319s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 319s continue 319s 319s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 319s 319s d2 = numpy.linalg.norm( v2) 319s 319s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 319s continue 319s 319s 319s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 319s 319s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 319s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 319s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 319s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 319s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 319s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 319s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 319s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 319s 319s 319s 319s 319s 319s 319s 319s 319s Target id: _cell.reciprocal_vector_c 319s Found explicit loop category alias: c for cell 319s Target id: _cell.reciprocal_vector_a 319s Found explicit loop category alias: c for cell 319s Target id: _refln.f_meas 319s Target id: _atom_sites_cartn_transform.mat_22 319s Target id: _refln.f_squared_calc 319s Target id: _cell.atomic_mass 319s Target id: _geom_bond.distance 319s Found explicit loop category alias: b for geom_bond 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _atom_sites_fract_transform.matrix 319s Found explicit loop category alias: a for atom_sites_fract_transform 319s Target id: _cell.reciprocal_length_c 319s Target id: atom_type 319s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 319s typelist = list() 319s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_atom_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range1 = range(len(ciffile[__pycitems[0]])) 319s for __pi1 in __loop_range1: 319s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 319s if type not in typelist: 319s typelist = drel_runtime.aug_append(typelist,type) 319s 319s 319s 319s for type in copy(typelist): 319s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 319s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 319s 319s 319s 319s Target id: _cell.reciprocal_angle_alpha 319s Found explicit loop category alias: c for cell 319s Target id: _exptl_crystal.colour 319s Target id: _refln.f_squared_meas_su 319s Target id: _space_group_symop.r 319s Target id: _model_site.fract_xyz 319s Found explicit loop category alias: m for model_site 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _space_group.crystal_system 319s Target id: _atom_type_scat.hi_ang_fox_coeffs 319s Found explicit loop category alias: t for atom_type_scat 319s Target id: _refln.f_meas_su 319s Target id: _diffrn_orient_refln.hkl 319s Found explicit loop category alias: a for diffrn_orient_refln 319s Target id: geom_contact 319s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 319s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range1 = range(len(ciffile[__pycitems[0]])) 319s for __pi1 in __loop_range1: 319s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 319s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 319s 319s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_model_site.label'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range2 = range(len(ciffile[__pycitems[0]])) 319s for __pi2 in __loop_range2: 319s if ciffile["_model_site.symop"][__pi2]!='1_555': 319s continue 319s 319s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 319s 319s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 319s 319s label = ciffile["_model_site.label"][__pi2] 319s 319s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 319s print('names in cat = %s' % repr(__pyallitems)) 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('names in cat -> %s' % repr(__pycitems)) 319s if len(__pycitems)==0: 319s __pydummy = ciffile['_space_group_symop.id'] 319s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 319s print('After category creation, names in cat ->' + repr(__pycitems)) 319s 319s __loop_range3 = range(len(ciffile[__pycitems[0]])) 319s for ns in __loop_range3: 319s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 319s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 319s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 319s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 319s tran = list( StarList([i,j,k])) 319s bxyz = drel_runtime.drel_add(axyz,tran) 319s 319s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 319s 319s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 319s 319s if dradc: 319s continue 319s 319s 319s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 319s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 319s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 319s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 319s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 319s 319s 319s 319s 319s 319s 319s 319s 319s 319s 319s 319s 319s Target id: _atom_sites_cartn_transform.mat_21 319s Target id: _refln.a_meas 319s Target id: _atom_site_aniso.matrix_b 319s Found explicit loop category alias: a for atom_site_aniso 319s Target id: _geom_hbond.distance_da 319s Found explicit loop category alias: g for geom_hbond 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _atom_type.number_in_cell 319s Found explicit loop category alias: t for atom_type 319s Target id: _refln.f_calc 319s Target id: _space_group_symop.rt 319s Target id: _reflns_shell.d_res_limits 319s Found explicit loop category alias: s for reflns_shell 319s Target id: _geom_hbond.distance_ha 319s Found explicit loop category alias: g for geom_hbond 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_site 319s Target id: _model_site.radius_bond 319s Found explicit loop category alias: m for model_site 319s Found category used as item tag: subscribing 319s Set sub_subject to atom_type 319s Target id: _model_site.adp_matrix_beta 319s Found explicit loop category alias: m for model_site 319s Set sub_subject to atom_site 319s Set sub_subject to space_group_symop 319s Target id: _cell.orthogonal_matrix 319s Found explicit loop category alias: c for cell 319s Target id: _exptl_crystal.density_diffrn 319s Target id: _model_site.adp_eigen_system 319s Target id: _refine_diff.density_rms 319s Target id: geom_torsion 319s Syntax error at position 1410, line 53737 token =, value = 319s Surrounding text: .atom_site_label_1 = m1.label 319s .atom_site_label_2 *= m2.label 319s .atom_site_label_3 = m3.label 319s 319s Syntax error in method for geom_torsion; leaving as is 319s ("", 'SyntaxError()') 319s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 319s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 319s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 319s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 319s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 319s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 319s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 319s tok = call_errorfunc(self.errorfunc, errtoken, self) 319s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 319s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 319s r = errorfunc(token) 319s ^^^^^^^^^^^^^^^^ 319s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 319s raise SyntaxError 319s None 319s Target id: _atom_site.cartn_xyz 319s Found explicit loop category alias: a for atom_site 319s Target id: _atom_site_aniso.type_symbol 319s Target id: _atom_site_aniso.matrix_u 319s Found explicit loop category alias: a for atom_site_aniso 319s Target id: _atom_sites_cartn_transform.mat_31 319s Target id: _atom_type_scat.dispersion_real 319s Found explicit loop category alias: q for atom_type_scat 319s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 319s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 319s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 319s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 319s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 319s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 319s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 319s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 319s def SymLat (s,ciffile): 319s if s[0]==' ': 319s v = StarList([5,5,5]) 319s 319s else: 319s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 319s 319s SymLat = numpy.subtract(v,5) 319s 319s 319s return SymLat 319s 319s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 319s def SeitzFromJones (j,ciffile): 319s joneschrs = "123456xyz/,+- " 319s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 319s 319s axis = 0 319s 319s sign = 1 319s 319s inum = 0 319s 319s for i in range(0,numpy.subtract(len( j),1)+1,1): 319s c = j[i] 319s if c not in joneschrs: 319s print( 'illegal char in symmetry xyz') 319s 319s 319s if c==' ': 319s continue 319s 319s 319s if c==',': 319s axis = drel_runtime.aug_add(axis,1) 319s inum = 0 319s 319s sign = 1 319s 319s 319s elif c=='+': 319s sign = drel_runtime.drel_dot(+1,1) 319s 319s elif c=='-': 319s sign = drel_runtime.drel_dot(-1,1) 319s 319s elif c=='x': 319s s[axis,0] = sign 319s 319s elif c=='y': 319s s[axis,1] = sign 319s 319s elif c=='z': 319s s[axis,2] = sign 319s 319s else: 319s if inum==0: 319s m = int( c) 319s 319s if inum==1 and c!='/': 319s print( 'illegal num in symmetry xyz') 319s 319s 319s if inum==2: 319s n = int( c) 319s if n==5: 319s print( 'illegal translation in symmetry xyz') 319s 319s 319s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 319s 319s sign = 1 319s 319s 319s 319s inum = drel_runtime.aug_add(inum,1) 319s 319s 319s 319s 319s 319s SeitzFromJones = s 319s 319s 319s return SeitzFromJones 319s 319s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 319s def Closest (v,w,ciffile): 319s d = numpy.subtract(v,w) 319s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 319s 319s Closest = list( [drel_runtime.drel_add(v,t),t]) 319s 319s 319s return Closest 319s 319s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 319s def Symop (n,t,ciffile): 319s d = drel_runtime.drel_add(t,5) 319s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 319s 319s 319s return Symop 319s 319s Set sub_subject to space_group_symop 319s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 319s def SymEquiv (c,x,ciffile): 319s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 319s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 319s 319s 319s return SymEquiv 319s 319s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 319s def AtomType (s,ciffile): 319s m = len( s) 319s n = 1 319s 319s if m>1 and s[1] not in '0123456789': 319s n = 2 319s 319s 319s if m>2 and s[2] in '+-': 319s n = 3 319s 319s 319s if m>3 and s[3] in '+-': 319s n = 4 319s 319s 319s AtomType = s[0:n] 319s 319s 319s return AtomType 319s 319s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 319s def SymKey (s,ciffile): 319s if s=='.': 319s n = 1 319s 319s else: 319s n = int( s[0]) 319s 319s SymKey = n 319s 319s 319s return SymKey 319s 319s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 319s All recursive calls will set allow_defaults to False 319s Recursion watch: call stack: ['_refln.F_calc'] 319s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 319s Executing function for _refln.f_calc: 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 319s Aliases for _refln.f_complex: [] 319s Executing function for _refln.f_complex: 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 319s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 319s Executing function for _refln.hkl: 319s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 319s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 319s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 319s Function passed variables 0 0 3 319s Function passed variables 0 1 1 319s Function passed variables 1 1 1 319s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.index_l', '_refln.index_k', '_refln.f_meas'] 319s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 319s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 319s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl']} 319s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 319s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 319s Executing function for _refln.form_factor_table: 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 319s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 319s Executing function for _refln.sin_theta_over_lambda: 319s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 319s Function passed variables array([0, 0, 3]) 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 319s Aliases for _cell.reciprocal_metric_tensor: [] 319s Executing function for _cell.reciprocal_metric_tensor: 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 319s Aliases for _cell.reciprocal_vector_a: [] 319s Executing function for _cell.reciprocal_vector_a: 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 319s Aliases for _cell.vector_b: [] 319s Executing function for _cell.vector_b: 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 319s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 319s Executing function for _cell.orthogonal_matrix: 319s _cell.length_a: is_value False provide_value True value '11.520(12)' 319s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 319s Multiply 11.52 and 0.9998942911478927 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 319s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 319s Executing function for _cell.reciprocal_angle_gamma: 319s _cell.angle_alpha: is_value False provide_value True value '90.00000' 319s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 319s Multiply 6.123233995736766e-17 and -0.014539825647274367 319s _cell.angle_gamma: is_value False provide_value True value '90.00000' 319s _cell.angle_alpha: is_value False provide_value True value '90.00000' 319s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 319s Multiply 1.0 and 0.9998942911478927 319s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 319s Multiply 11.518782234023725 and 1.0 319s _cell.length_a: is_value False provide_value True value '11.520(12)' 319s Multiply -1 and 11.52 319s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 319s Multiply -11.52 and 0.9998942911478927 319s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 319s Multiply -11.518782234023725 and -1.6081226496766364e-16 319s _cell.length_b: is_value False provide_value True value '11.210(11)' 319s _cell.angle_alpha: is_value False provide_value True value '90.00000' 319s Multiply 11.21 and 1.0 319s _cell.length_a: is_value False provide_value True value '11.520(12)' 319s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 319s Multiply 11.52 and -0.014539825647274367 319s _cell.length_b: is_value False provide_value True value '11.210(11)' 319s _cell.angle_alpha: is_value False provide_value True value '90.00000' 319s Multiply 11.21 and 6.123233995736766e-17 319s _cell.length_c: is_value False provide_value True value '4.920(5)' 319s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 319s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 319s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 319s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 319s Executing function for _cell.vector_c: 319s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 319s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 319s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 319s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 319s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 319s _cell.volume: is_value False provide_value True value '635.3' 319s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 319s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 319s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 319s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 319s Aliases for _cell.reciprocal_vector_b: [] 319s Executing function for _cell.reciprocal_vector_b: 319s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 319s Aliases for _cell.vector_a: [] 319s Executing function for _cell.vector_a: 319s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 319s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 319s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 319s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 319s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 319s _cell.volume: is_value False provide_value True value '635.3' 319s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 319s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 319s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 319s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 319s Aliases for _cell.reciprocal_vector_c: [] 319s Executing function for _cell.reciprocal_vector_c: 319s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 319s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 319s _cell.volume: is_value False provide_value True value '635.3' 319s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 319s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 319s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 319s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 319s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 319s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 319s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 319s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 319s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 319s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 319s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 319s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 319s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 319s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 319s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 319s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 319s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 319s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 319s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 319s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 319s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 319s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 319s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 319s Function passed variables array([0, 1, 1]) 319s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 319s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 319s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 319s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 319s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 319s Function passed variables array([1, 1, 1]) 319s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 319s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 319s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 319s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 319s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 319s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.f_meas'] 319s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 319s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 320s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 320s Function passed variables 0.3049091767668818 320s names in cat = {'_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.radius_contact', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.length_neutron', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo'} 320s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.symbol'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 320s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 320s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 320s Derivation of _diffrn_radiation.probe failed, None returned 320s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 320s Derivation of _refln.form_factor_table failed, None returned 320s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 320s Derivation of _refln.f_complex failed, None returned 320s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 320s All recursive calls will set allow_defaults to True 320s Recursion watch: call stack: ['_refln.F_calc'] 320s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 320s Executing function for _refln.f_calc: 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 320s Aliases for _refln.f_complex: [] 320s Executing function for _refln.f_complex: 320s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 320s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 320s Executing function for _refln.form_factor_table: 320s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 320s Function passed variables 0.3049091767668818 320s names in cat = {'_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.radius_contact', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.length_neutron', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo'} 320s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.symbol'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 320s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 320s Set _diffrn_radiation.probe to derived value 'x-ray' 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 320s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 320s Executing function for _atom_type_scat.cromer_mann_coeffs: 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 320s Aliases for _atom_type_scat.cromer_mann_c: [] 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 320s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 320s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 320s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 320s Aliases for _atom_type_scat.cromer_mann_a1: [] 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 320s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 320s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 320s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 320s Aliases for _atom_type_scat.cromer_mann_b1: [] 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 320s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 320s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 320s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 320s Aliases for _atom_type_scat.cromer_mann_a2: [] 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 320s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 320s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 320s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 320s Aliases for _atom_type_scat.cromer_mann_b2: [] 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 320s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 320s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 320s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 320s Aliases for _atom_type_scat.cromer_mann_a3: [] 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 320s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 320s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 320s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 320s Aliases for _atom_type_scat.cromer_mann_b3: [] 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 320s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 320s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 320s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 320s Aliases for _atom_type_scat.cromer_mann_a4: [] 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 320s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 320s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 320s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 320s Aliases for _atom_type_scat.cromer_mann_b4: [] 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 320s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a4', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value False value [0.867, 0.865, 0.04081] 320s Turning [0.867, 0.865, 0.04081] into string 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 320s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 320s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 320s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 320s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 320s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a4', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value False value [0.867, 0.865, 0.04081] 320s Turning [0.867, 0.865, 0.04081] into string 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 320s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s Multiply -1 and 13.2771 320s Multiply -13.2771 and 0.3049091767668818 320s Multiply -4.048309630851566 and 0.3049091767668818 320s Multiply 3.0485 and 0.2910189898159272 320s Multiply -1 and 5.7011 320s Multiply -5.7011 and 0.3049091767668818 320s Multiply -1.7383177076656697 and 0.3049091767668818 320s Multiply 2.2868 and 0.5885878879015392 320s Multiply -1 and 0.3239 320s Multiply -0.3239 and 0.3049091767668818 320s Multiply -0.09876008235479301 and 0.3049091767668818 320s Multiply 1.5463 and 0.9703360197013864 320s Multiply -1 and 32.9089 320s Multiply -32.9089 and 0.3049091767668818 320s Multiply -10.034225607303636 and 0.3049091767668818 320s Multiply 0.867 and 0.04690985632547547 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s Multiply -1 and 20.8439 320s Multiply -20.8439 and 0.3049091767668818 320s Multiply -6.355496389611208 and 0.3049091767668818 320s Multiply 2.31 and 0.14401336487207397 320s Multiply -1 and 10.2075 320s Multiply -10.2075 and 0.3049091767668818 320s Multiply -3.1123604218479457 and 0.3049091767668818 320s Multiply 1.02 and 0.3871328922666994 320s Multiply -1 and 0.5687 320s Multiply -0.5687 and 0.3049091767668818 320s Multiply -0.17340184882732568 and 0.3049091767668818 320s Multiply 1.5886 and 0.9485015883890924 320s Multiply -1 and 51.6512 320s Multiply -51.6512 and 0.3049091767668818 320s Multiply -15.748924871021565 and 0.3049091767668818 320s Multiply 0.865 and 0.008213372031351644 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s Multiply -1 and 10.5109 320s Multiply -10.5109 and 0.3049091767668818 320s Multiply -3.204869866079018 and 0.3049091767668818 320s Multiply 0.493002 and 0.3763656132000126 320s Multiply -1 and 26.1257 320s Multiply -26.1257 and 0.3049091767668818 320s Multiply -7.965965679458523 and 0.3049091767668818 320s Multiply 0.322912 and 0.08813407561264751 320s Multiply -1 and 3.14236 320s Multiply -3.14236 and 0.3049091767668818 320s Multiply -0.9581344007051786 and 0.3049091767668818 320s Multiply 0.140191 and 0.746661030437359 320s Multiply -1 and 57.7997 320s Multiply -57.7997 and 0.3049091767668818 320s Multiply -17.62365894437274 and 0.3049091767668818 320s Multiply 0.04081 and 0.004637335421289799 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s Function passed variables 0.11099266814183356 320s names in cat = {'_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.radius_contact', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.length_neutron', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo'} 320s names in cat -> ['_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3'] 320s _atom_type_scat.Cromer_Mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s Multiply -1 and 13.2771 320s Multiply -13.2771 and 0.11099266814183356 320s Multiply -1.4736607541859386 and 0.11099266814183356 320s Multiply 3.0485 and 0.8491108472655889 320s Multiply -1 and 5.7011 320s Multiply -5.7011 and 0.11099266814183356 320s Multiply -0.6327803003434074 and 0.11099266814183356 320s Multiply 2.2868 and 0.9321756896230838 320s Multiply -1 and 0.3239 320s Multiply -0.3239 and 0.11099266814183356 320s Multiply -0.035950525211139894 and 0.11099266814183356 320s Multiply 1.5463 and 0.9960177057338953 320s Multiply -1 and 32.9089 320s Multiply -32.9089 and 0.11099266814183356 320s Multiply -3.652646616612787 and 0.11099266814183356 320s Multiply 0.867 and 0.6666987436723895 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s Multiply -1 and 20.8439 320s Multiply -20.8439 and 0.11099266814183356 320s Multiply -2.3135200754815646 and 0.11099266814183356 320s Multiply 2.31 and 0.7735354603668174 320s Multiply -1 and 10.2075 320s Multiply -10.2075 and 0.11099266814183356 320s Multiply -1.132957660057766 and 0.11099266814183356 320s Multiply 1.02 and 0.8818352837078964 320s Multiply -1 and 0.5687 320s Multiply -0.5687 and 0.11099266814183356 320s Multiply -0.06312153037226075 and 0.11099266814183356 320s Multiply 1.5886 and 0.9930184579202513 320s Multiply -1 and 51.6512 320s Multiply -51.6512 and 0.11099266814183356 320s Multiply -5.732904500727474 and 0.11099266814183356 320s Multiply 0.865 and 0.5292415332474728 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s Multiply -1 and 10.5109 320s Multiply -10.5109 and 0.11099266814183356 320s Multiply -1.1666328355719984 and 0.11099266814183356 320s Multiply 0.493002 and 0.8785454022227172 320s Multiply -1 and 26.1257 320s Multiply -26.1257 and 0.11099266814183356 320s Multiply -2.899761150073101 and 0.11099266814183356 320s Multiply 0.322912 and 0.7248052890535748 320s Multiply -1 and 3.14236 320s Multiply -3.14236 and 0.11099266814183356 320s Multiply -0.3487789206621721 and 0.11099266814183356 320s Multiply 0.140191 and 0.9620278265607721 320s Multiply -1 and 57.7997 320s Multiply -57.7997 and 0.11099266814183356 320s Multiply -6.415342920797538 and 0.11099266814183356 320s Multiply 0.04081 and 0.49063440175116685 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s Function passed variables 0.11971570659257973 320s names in cat = {'_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.radius_contact', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.length_neutron', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_mo'} 320s names in cat -> ['_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3'] 320s _atom_type_scat.Cromer_Mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s Multiply -1 and 13.2771 320s Multiply -13.2771 and 0.11971570659257973 320s Multiply -1.5894774080003404 and 0.11971570659257973 320s Multiply 3.0485 and 0.8267231443789187 320s Multiply -1 and 5.7011 320s Multiply -5.7011 and 0.11971570659257973 320s Multiply -0.6825112148549564 and 0.11971570659257973 320s Multiply 2.2868 and 0.9215416430914565 320s Multiply -1 and 0.3239 320s Multiply -0.3239 and 0.11971570659257973 320s Multiply -0.038775917365336574 and 0.11971570659257973 320s Multiply 1.5463 and 0.9953686714839597 320s Multiply -1 and 32.9089 320s Multiply -32.9089 and 0.11971570659257973 320s Multiply -3.9397122166845473 and 0.11971570659257973 320s Multiply 0.867 and 0.6239747152965283 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s Multiply -1 and 20.8439 320s Multiply -20.8439 and 0.11971570659257973 320s Multiply -2.495342216645073 and 0.11971570659257973 320s Multiply 2.31 and 0.7417584286682923 320s Multiply -1 and 10.2075 320s Multiply -10.2075 and 0.11971570659257973 320s Multiply -1.2219980750437576 and 0.11971570659257973 320s Multiply 1.02 and 0.8639050923674326 320s Multiply -1 and 0.5687 320s Multiply -0.5687 and 0.11971570659257973 320s Multiply -0.06808232233920009 and 0.11971570659257973 320s Multiply 1.5886 and 0.9918826021322389 320s Multiply -1 and 51.6512 320s Multiply -51.6512 and 0.11971570659257973 320s Multiply -6.183459904354654 and 0.11971570659257973 320s Multiply 0.865 and 0.4769911834315143 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s Multiply -1 and 10.5109 320s Multiply -10.5109 and 0.11971570659257973 320s Multiply -1.258319820423946 and 0.11971570659257973 320s Multiply 0.493002 and 0.8601567435315477 320s Multiply -1 and 26.1257 320s Multiply -26.1257 and 0.11971570659257973 320s Multiply -3.12765663572576 and 0.11971570659257973 320s Multiply 0.322912 and 0.6876814038335245 320s Multiply -1 and 3.14236 320s Multiply -3.14236 and 0.11971570659257973 320s Multiply -0.3761898477682588 and 0.11971570659257973 320s Multiply 0.140191 and 0.9559632257698577 320s Multiply -1 and 57.7997 320s Multiply -57.7997 and 0.11971570659257973 320s Multiply -6.919531926339131 and 0.11971570659257973 320s Multiply 0.04081 and 0.43675772011205416 320s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.f_meas'] 320s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 320s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 320s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 320s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} 320s names in cat = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.label_component_0', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 320s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site_aniso.U_23', '_atom_site.label'] 320s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 320s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 320s Executing function for _atom_site.site_symmetry_multiplicity: 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 320s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 320s Executing function for _atom_site.fract_xyz: 320s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 320s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 320s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 320s Function passed variables 0.5505 0.6374 0.1605 320s Function passed variables 0.4009 0.5162 0.229 320s Function passed variables 0.2501 0.5707 0.6014 320s Function passed variables 0.417 0.693 0.4954 320s Function passed variables 0.3145 0.6704 0.6425 320s Function passed variables 0.2789 0.7488 0.8378 320s Function passed variables 0.3417 0.8529 0.8859 320s Function passed variables 0.4445 0.8778 0.7425 320s Function passed variables 0.4797 0.7975 0.5487 320s Function passed variables 0.4549 0.6092 0.2873 320s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 320s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 320s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Function passed variables [0.5505, 0.6374, 0.1605] 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.operation_xyz'] 320s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 320s Aliases for _space_group_symop.r: [] 320s Executing function for _space_group_symop.r: 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 320s Aliases for _space_group_symop.seitz_matrix: [] 320s Executing function for _space_group_symop.seitz_matrix: 320s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 320s Function passed variables '+x,+y,+z' 320s Multiply 1 and 1 320s Multiply 1 and 1 320s Multiply 1 and 1 320s Function passed variables '1/2-x,1/2+y,-z' 320s Multiply 1 and 1 320s Multiply -1 and 1 320s Multiply 1 and 1 320s Multiply 1 and 1 320s Multiply -1 and 1 320s Function passed variables '-x,-y,-z' 320s Multiply -1 and 1 320s Multiply -1 and 1 320s Multiply -1 and 1 320s Function passed variables '1/2+x,1/2-y,+z' 320s Multiply 1 and 1 320s Multiply 1 and 1 320s Multiply 1 and 1 320s Multiply -1 and 1 320s Multiply 1 and 1 320s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 320s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 320s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 320s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 320s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 320s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 320s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 320s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 320s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 320s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 320s Aliases for _space_group_symop.t: [] 320s Executing function for _space_group_symop.t: 320s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Function passed variables array([[1., 0., 0., 0.], 320s [0., 1., 0., 0.], 320s [0., 0., 1., 0.], 320s [0., 0., 0., 1.]]) 320s Function passed variables array([[-1. , 0. , 0. , 0.5], 320s [ 0. , 1. , 0. , 0.5], 320s [ 0. , 0. , -1. , 0. ], 320s [ 0. , 0. , 0. , 1. ]]) 320s Function passed variables array([[-1., 0., 0., 0.], 320s [ 0., -1., 0., 0.], 320s [ 0., 0., -1., 0.], 320s [ 0., 0., 0., 1.]]) 320s Function passed variables array([[ 1. , 0. , 0. , 0.5], 320s [ 0. , -1. , 0. , 0.5], 320s [ 0. , 0. , 1. , 0. ], 320s [ 0. , 0. , 0. , 1. ]]) 320s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 320s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 320s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 320s Aliases for _space_group.multiplicity: [] 320s Executing function for _space_group.multiplicity: 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Set _space_group.multiplicity to derived value 4 320s Function passed variables [0.4009, 0.5162, 0.229] 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group.multiplicity: is_value True provide_value True value 4 320s Function passed variables [0.2501, 0.5707, 0.6014] 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group.multiplicity: is_value True provide_value True value 4 320s Function passed variables [0.417, 0.693, 0.4954] 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group.multiplicity: is_value True provide_value True value 4 320s Function passed variables [0.3145, 0.6704, 0.6425] 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group.multiplicity: is_value True provide_value True value 4 320s Function passed variables [0.2789, 0.7488, 0.8378] 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group.multiplicity: is_value True provide_value True value 4 320s Function passed variables [0.3417, 0.8529, 0.8859] 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group.multiplicity: is_value True provide_value True value 4 320s Function passed variables [0.4445, 0.8778, 0.7425] 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group.multiplicity: is_value True provide_value True value 4 320s Function passed variables [0.4797, 0.7975, 0.5487] 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group.multiplicity: is_value True provide_value True value 4 320s Function passed variables [0.4549, 0.6092, 0.2873] 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group.multiplicity: is_value True provide_value True value 4 320s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 320s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 320s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 320s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 320s Executing function for _atom_site.type_symbol: 320s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s Function passed variables 'o1' 320s Function passed variables 'o2' 320s Function passed variables 'o3' 320s Function passed variables 'c1' 320s Function passed variables 'c2' 320s Function passed variables 'c3' 320s Function passed variables 'c4' 320s Function passed variables 'c5' 320s Function passed variables 'c6' 320s Function passed variables 'c7' 320s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.label', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 320s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 320s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 320s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 320s Executing function for _atom_type_scat.dispersion: 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s Function passed variables 0.047 0.032 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 320s Aliases for _reflns.apply_dispersion_to_fcalc: [] 320s **Tried pullbacks, obtained for reflns {} 320s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 320s Function passed variables 0.017 0.009 320s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 320s Function passed variables 0.0 0.0 320s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 320s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a4', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real'] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value False value [0.867, 0.865, 0.04081] 320s Turning [0.867, 0.865, 0.04081] into string 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 320s Multiply 4.0 and (4.072055605205534+0.032j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 320s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 320s Executing function for _atom_site.tensor_beta: 320s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 320s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 320s Function passed variables 'o1' 'uani' 0.035 None 320s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 320s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 320s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 320s Aliases for _atom_site_aniso.matrix_u: [] 320s Executing function for _atom_site_aniso.matrix_u: 320s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 320s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 320s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 320s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 320s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 320s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 320s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 320s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 320s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 320s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 320s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 320s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 320s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 320s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 320s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 320s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 320s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.u_11', '_atom_site_aniso.u_13', '_atom_site_aniso.u_22', '_atom_site_aniso.u_12', '_atom_site_aniso.u_23', '_atom_site_aniso.label'] 320s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 320s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 320s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 320s Aliases for _cell.convert_uij_to_betaij: [] 320s Executing function for _cell.convert_uij_to_betaij: 320s Multiply 1.4142 and 3.141592653589793 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 320s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 320s Executing function for _cell.reciprocal_length_a: 320s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 320s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 320s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 320s Executing function for _cell.reciprocal_length_b: 320s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 320s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 320s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 320s Executing function for _cell.reciprocal_length_c: 320s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 320s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 320s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 320s [0. , 0.08920574, 0. ], 320s [0. , 0. , 0.20327278]]) 320s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) 320s Multiply matrix([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 320s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 320s [-0.00317061, 0.01307879, -0.00277429], 320s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) 320s Function passed variables 'o2' 'uiso' 0.033 None 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 320s Aliases for _cell.convert_uiso_to_uij: [] 320s Executing function for _cell.convert_uiso_to_uij: 320s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 320s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 320s Executing function for _cell.reciprocal_angle_beta: 320s _cell.angle_alpha: is_value False provide_value True value '90.00000' 320s _cell.angle_gamma: is_value False provide_value True value '90.00000' 320s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 320s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 320s _cell.angle_alpha: is_value False provide_value True value '90.00000' 320s _cell.angle_gamma: is_value False provide_value True value '90.00000' 320s Multiply 1.0 and 1.0 320s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 320s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 320s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 320s Executing function for _cell.reciprocal_angle_alpha: 320s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 320s _cell.angle_gamma: is_value False provide_value True value '90.00000' 320s Multiply -0.014539825647274367 and 6.123233995736766e-17 320s _cell.angle_alpha: is_value False provide_value True value '90.00000' 320s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 320s _cell.angle_gamma: is_value False provide_value True value '90.00000' 320s Multiply 0.9998942911478927 and 1.0 320s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 320s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 320s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 320s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 320s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 320s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 320s Multiply array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 320s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 320s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 320s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 320s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 320s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) 320s Function passed variables 'o3' 'uani' 0.043 None 320s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 320s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 320s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 320s Multiply array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 320s [-0.003, 0.033, -0.007], 320s [ 0.018, -0.007, 0.064]]) 320s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 320s [-0.00118898, 0.01307879, -0.00277429], 320s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) 320s Function passed variables 'c1' 'uani' 0.029 None 320s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 320s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 320s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 320s Multiply array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 320s [ 0. , 0.036, -0.004], 320s [ 0.005, -0.004, 0.023]]) 320s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 320s [ 0. , 0.01426777, -0.00158531], 320s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) 320s Function passed variables 'c2' 'uani' 0.031 None 320s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 320s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 320s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 320s Multiply array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 320s [ 0.003, 0.032, -0.007], 320s [ 0.003, -0.007, 0.035]]) 320s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 320s [ 0.00118898, 0.01268246, -0.00277429], 320s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) 320s Function passed variables 'c3' 'uani' 0.04 None 320s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 320s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 320s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 320s Multiply array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 320s [ 0.011, 0.041, -0.01 ], 320s [ 0.003, -0.01 , 0.035]]) 320s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 320s [ 0.0043596 , 0.0162494 , -0.00396327], 320s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) 320s Function passed variables 'c4' 'uani' 0.045 None 320s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 320s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 320s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 320s Multiply array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 320s [ 0.014, 0.034, -0.01 ], 320s [-0.006, -0.01 , 0.045]]) 320s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 320s [ 0.00554858, 0.01347511, -0.00396327], 320s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) 320s Function passed variables 'c5' 'uani' 0.045 None 320s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 320s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 320s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 320s Multiply array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 320s [ 0.011, 0.042, -0.01 ], 320s [-0.002, -0.01 , 0.035]]) 320s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 320s [ 0.0043596 , 0.01664573, -0.00396327], 320s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) 320s Function passed variables 'c6' 'uani' 0.038 None 320s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 320s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 320s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 320s Multiply array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 320s [ 0.003, 0.026, -0.005], 320s [-0.002, -0.005, 0.044]]) 320s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 320s [ 0.00118898, 0.0103045 , -0.00198163], 320s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) 320s Function passed variables 'c7' 'uani' 0.029 None 320s names in cat = {'_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22'} 320s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_12'] 320s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 320s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 320s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 320s Multiply array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 320s [ 0.005, 0.028, -0.002], 320s [ 0.006, -0.002, 0.031]]) 320s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 320s [ 0.00198163, 0.01109715, -0.00079265], 320s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 320s [0. , 0.39632687, 0. ], 320s [0. , 0. , 0.90310853]]) 320s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 320s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 320s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 320s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 320s Aliases for _space_group_symop.rt: [] 320s Executing function for _space_group_symop.rt: 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Function passed variables array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Function passed variables array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Function passed variables array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Function passed variables array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.t', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 320s _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 320s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 320s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 320s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 320s Multiply 6.283185307179586 and 0.48150000000000004 320s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 320s [-0.00122291, 0.00518347, -0.00250548], 320s [ 0.00592163, -0.00250548, 0.03507102]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 320s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 320s Multiply 6.283185307179586 and -0.48150000000000004 320s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 320s [-0.00122291, 0.00518347, -0.00250548], 320s [ 0.00592163, -0.00250548, 0.03507102]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 320s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 320s Multiply 6.283185307179586 and -0.48150000000000004 320s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 320s [-0.00122291, 0.00518347, -0.00250548], 320s [ 0.00592163, -0.00250548, 0.03507102]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 320s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 320s Multiply 6.283185307179586 and 0.48150000000000004 320s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 320s Multiply 4.0 and (4.072055605205534+0.032j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 320s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 320s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 320s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 320s Multiply 6.283185307179586 and 0.687 320s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 320s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 320s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 320s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 320s Multiply 6.283185307179586 and -0.687 320s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 320s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 320s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 320s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 320s Multiply 6.283185307179586 and -0.687 320s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 320s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 320s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 320s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 320s Multiply 6.283185307179586 and 0.687 320s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 320s Multiply 4.0 and (4.072055605205534+0.032j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 320s [-0.00045859, 0.00518347, -0.00250548], 320s [ 0.00626996, -0.00250548, 0.05219872]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 320s Multiply (16.288222420822137+0.128j) and 0.625134479785285 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 320s Multiply 6.283185307179586 and 1.8042000000000002 320s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 320s [-0.00045859, 0.00518347, -0.00250548], 320s [ 0.00626996, -0.00250548, 0.05219872]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 320s Multiply (16.288222420822137+0.128j) and 0.625134479785285 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 320s Multiply 6.283185307179586 and -1.8042000000000002 320s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 320s [-0.00045859, 0.00518347, -0.00250548], 320s [ 0.00626996, -0.00250548, 0.05219872]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 320s Multiply (16.288222420822137+0.128j) and 0.625134479785285 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 320s Multiply 6.283185307179586 and -1.8042000000000002 320s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 320s [-0.00045859, 0.00518347, -0.00250548], 320s [ 0.00626996, -0.00250548, 0.05219872]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 320s Multiply (16.288222420822137+0.128j) and 0.625134479785285 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 320s Multiply 6.283185307179586 and 1.8042000000000002 320s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (2.4740406130885555+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 320s [ 0. , 0.0056547 , -0.0014317 ], 320s [ 0.00174166, -0.0014317 , 0.01875892]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 320s Multiply 6.283185307179586 and 1.4862 320s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 320s [ 0. , 0.0056547 , -0.0014317 ], 320s [ 0.00174166, -0.0014317 , 0.01875892]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 320s Multiply 6.283185307179586 and -1.4862 320s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 320s [ 0. , 0.0056547 , -0.0014317 ], 320s [ 0.00174166, -0.0014317 , 0.01875892]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 320s Multiply 6.283185307179586 and -1.4862 320s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 320s [ 0. , 0.0056547 , -0.0014317 ], 320s [ 0.00174166, -0.0014317 , 0.01875892]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 320s Multiply 6.283185307179586 and 1.4862 320s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (2.4740406130885555+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 320s [ 0.00045859, 0.0050264 , -0.00250548], 320s [ 0.00104499, -0.00250548, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 320s Multiply 6.283185307179586 and 1.9274999999999998 320s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 320s [ 0.00045859, 0.0050264 , -0.00250548], 320s [ 0.00104499, -0.00250548, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 320s Multiply 6.283185307179586 and -1.9274999999999998 320s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 320s [ 0.00045859, 0.0050264 , -0.00250548], 320s [ 0.00104499, -0.00250548, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 320s Multiply 6.283185307179586 and -1.9274999999999998 320s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 320s [ 0.00045859, 0.0050264 , -0.00250548], 320s [ 0.00104499, -0.00250548, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 320s Multiply 6.283185307179586 and 1.9274999999999998 320s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (2.4740406130885555+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 320s [ 0.00168151, 0.00644007, -0.00357926], 320s [ 0.00104499, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 320s Multiply 6.283185307179586 and 2.5134 320s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 320s [ 0.00168151, 0.00644007, -0.00357926], 320s [ 0.00104499, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 320s Multiply 6.283185307179586 and -2.5134 320s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 320s [ 0.00168151, 0.00644007, -0.00357926], 320s [ 0.00104499, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 320s Multiply 6.283185307179586 and -2.5134 320s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 320s [ 0.00168151, 0.00644007, -0.00357926], 320s [ 0.00104499, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 320s Multiply 6.283185307179586 and 2.5134 320s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (2.4740406130885555+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 320s [ 0.0021401 , 0.00534055, -0.00357926], 320s [-0.00208999, -0.00357926, 0.03670223]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 320s Multiply 6.283185307179586 and 2.6577 320s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 320s [ 0.0021401 , 0.00534055, -0.00357926], 320s [-0.00208999, -0.00357926, 0.03670223]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 320s Multiply 6.283185307179586 and -2.6577 320s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 320s [ 0.0021401 , 0.00534055, -0.00357926], 320s [-0.00208999, -0.00357926, 0.03670223]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 320s Multiply 6.283185307179586 and -2.6577 320s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 320s [ 0.0021401 , 0.00534055, -0.00357926], 320s [-0.00208999, -0.00357926, 0.03670223]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 320s Multiply 6.283185307179586 and 2.6577 320s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (2.4740406130885555+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 320s [ 0.00168151, 0.00659715, -0.00357926], 320s [-0.00069666, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 320s Multiply 6.283185307179586 and 2.2275 320s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 320s [ 0.00168151, 0.00659715, -0.00357926], 320s [-0.00069666, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 320s Multiply 6.283185307179586 and -2.2275 320s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 320s [ 0.00168151, 0.00659715, -0.00357926], 320s [-0.00069666, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 320s Multiply 6.283185307179586 and -2.2275 320s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 320s [ 0.00168151, 0.00659715, -0.00357926], 320s [-0.00069666, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 320s Multiply 6.283185307179586 and 2.2275 320s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (2.4740406130885555+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 320s [ 0.00045859, 0.00408395, -0.00178963], 320s [-0.00069666, -0.00178963, 0.03588662]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 320s Multiply 6.283185307179586 and 1.6461 320s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 320s [ 0.00045859, 0.00408395, -0.00178963], 320s [-0.00069666, -0.00178963, 0.03588662]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 320s Multiply 6.283185307179586 and -1.6461 320s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 320s [ 0.00045859, 0.00408395, -0.00178963], 320s [-0.00069666, -0.00178963, 0.03588662]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 320s Multiply 6.283185307179586 and -1.6461 320s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 320s [ 0.00045859, 0.00408395, -0.00178963], 320s [-0.00069666, -0.00178963, 0.03588662]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 320s Multiply 6.283185307179586 and 1.6461 320s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (2.4740406130885555+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 320s [ 0.00076432, 0.0043981 , -0.00071585], 320s [ 0.00208999, -0.00071585, 0.02528376]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 320s Multiply 6.283185307179586 and 0.8619 320s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 320s [ 0.00076432, 0.0043981 , -0.00071585], 320s [ 0.00208999, -0.00071585, 0.02528376]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 320s Multiply 6.283185307179586 and -0.8619 320s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 320s [ 0.00076432, 0.0043981 , -0.00071585], 320s [ 0.00208999, -0.00071585, 0.02528376]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 320s Multiply 6.283185307179586 and -0.8619 320s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 320s Multiply -1 and array([0, 0, 3]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 320s [ 0.00076432, 0.0043981 , -0.00071585], 320s [ 0.00208999, -0.00071585, 0.02528376]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 320s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 320s Multiply 6.283185307179586 and 0.8619 320s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 320s _space_group.multiplicity: is_value True provide_value True value 4 320s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 320s names in cat = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.label_component_0', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 320s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site_aniso.matrix_U', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_23', '_atom_site.tensor_beta', '_atom_site.label'] 320s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 320s Multiply 4.0 and (7.136183774059499+0.032j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 320s [-0.00122291, 0.00518347, -0.00250548], 320s [ 0.00592163, -0.00250548, 0.03507102]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 320s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 320s Multiply 6.283185307179586 and 0.7978999999999999 320s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 320s [-0.00122291, 0.00518347, -0.00250548], 320s [ 0.00592163, -0.00250548, 0.03507102]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 320s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 320s Multiply 6.283185307179586 and 0.9769 320s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 320s [-0.00122291, 0.00518347, -0.00250548], 320s [ 0.00592163, -0.00250548, 0.03507102]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 320s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 320s Multiply 6.283185307179586 and -0.7978999999999999 320s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 320s [-0.00122291, 0.00518347, -0.00250548], 320s [ 0.00592163, -0.00250548, 0.03507102]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 320s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 320s Multiply 6.283185307179586 and 0.023100000000000037 320s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 320s Multiply 4.0 and (7.136183774059499+0.032j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 320s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 320s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 320s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 320s Multiply 6.283185307179586 and 0.7452 320s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 320s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 320s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 320s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 320s Multiply 6.283185307179586 and 0.7872 320s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 320s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 320s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 320s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 320s Multiply 6.283185307179586 and -0.7452 320s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 320s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 320s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 320s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 320s Multiply 6.283185307179586 and 0.21280000000000002 320s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 320s Multiply 4.0 and (7.136183774059499+0.032j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 320s [-0.00045859, 0.00518347, -0.00250548], 320s [ 0.00626996, -0.00250548, 0.05219872]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 320s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 320s Multiply 6.283185307179586 and 1.1721 320s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 320s [-0.00045859, 0.00518347, -0.00250548], 320s [ 0.00626996, -0.00250548, 0.05219872]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 320s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 320s Multiply 6.283185307179586 and 0.46929999999999994 320s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 320s [-0.00045859, 0.00518347, -0.00250548], 320s [ 0.00626996, -0.00250548, 0.05219872]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 320s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 320s Multiply 6.283185307179586 and -1.1721 320s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 320s [-0.00045859, 0.00518347, -0.00250548], 320s [ 0.00626996, -0.00250548, 0.05219872]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 320s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 320s Multiply 6.283185307179586 and 0.5307000000000001 320s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.954241951340578+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 320s [ 0. , 0.0056547 , -0.0014317 ], 320s [ 0.00174166, -0.0014317 , 0.01875892]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 320s Multiply 6.283185307179586 and 1.1884 320s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 320s [ 0. , 0.0056547 , -0.0014317 ], 320s [ 0.00174166, -0.0014317 , 0.01875892]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 320s Multiply 6.283185307179586 and 0.6976 320s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 320s [ 0. , 0.0056547 , -0.0014317 ], 320s [ 0.00174166, -0.0014317 , 0.01875892]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 320s Multiply 6.283185307179586 and -1.1884 320s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 320s [ 0. , 0.0056547 , -0.0014317 ], 320s [ 0.00174166, -0.0014317 , 0.01875892]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 320s Multiply 6.283185307179586 and 0.30240000000000006 320s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.954241951340578+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 320s [ 0.00045859, 0.0050264 , -0.00250548], 320s [ 0.00104499, -0.00250548, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 320s Multiply 6.283185307179586 and 1.3129 320s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 320s [ 0.00045859, 0.0050264 , -0.00250548], 320s [ 0.00104499, -0.00250548, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 320s Multiply 6.283185307179586 and 0.5278999999999999 320s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 320s [ 0.00045859, 0.0050264 , -0.00250548], 320s [ 0.00104499, -0.00250548, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 320s Multiply 6.283185307179586 and -1.3129 320s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 320s [ 0.00045859, 0.0050264 , -0.00250548], 320s [ 0.00104499, -0.00250548, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 320s Multiply 6.283185307179586 and 0.47209999999999996 320s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.954241951340578+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 320s [ 0.00168151, 0.00644007, -0.00357926], 320s [ 0.00104499, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 320s Multiply 6.283185307179586 and 1.5866 320s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 320s [ 0.00168151, 0.00644007, -0.00357926], 320s [ 0.00104499, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.958730971732089 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 320s Multiply 6.283185307179586 and 0.41100000000000014 320s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 320s [ 0.00168151, 0.00644007, -0.00357926], 320s [ 0.00104499, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 320s Multiply 6.283185307179586 and -1.5866 320s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 320s [ 0.00168151, 0.00644007, -0.00357926], 320s [ 0.00104499, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.958730971732089 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 320s Multiply 6.283185307179586 and 0.589 320s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.954241951340578+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 320s [ 0.0021401 , 0.00534055, -0.00357926], 320s [-0.00208999, -0.00357926, 0.03670223]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 320s Multiply 6.283185307179586 and 1.7388 320s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 320s [ 0.0021401 , 0.00534055, -0.00357926], 320s [-0.00208999, -0.00357926, 0.03670223]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 320s Multiply 6.283185307179586 and 0.46699999999999997 320s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 320s [ 0.0021401 , 0.00534055, -0.00357926], 320s [-0.00208999, -0.00357926, 0.03670223]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 320s Multiply 6.283185307179586 and -1.7388 320s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 320s [ 0.0021401 , 0.00534055, -0.00357926], 320s [-0.00208999, -0.00357926, 0.03670223]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 320s Multiply 6.283185307179586 and 0.533 320s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.954241951340578+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 320s [ 0.00168151, 0.00659715, -0.00357926], 320s [-0.00069666, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.972403145927135 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 320s Multiply 6.283185307179586 and 1.6203 320s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 320s [ 0.00168151, 0.00659715, -0.00357926], 320s [-0.00069666, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 320s Multiply 6.283185307179586 and 0.6353000000000001 320s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 320s [ 0.00168151, 0.00659715, -0.00357926], 320s [-0.00069666, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.972403145927135 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 320s Multiply 6.283185307179586 and -1.6203 320s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 320s [ 0.00168151, 0.00659715, -0.00357926], 320s [-0.00069666, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 320s Multiply 6.283185307179586 and 0.3647 320s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.954241951340578+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 320s [ 0.00045859, 0.00408395, -0.00178963], 320s [-0.00069666, -0.00178963, 0.03588662]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 320s Multiply 6.283185307179586 and 1.3462 320s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 320s [ 0.00045859, 0.00408395, -0.00178963], 320s [-0.00069666, -0.00178963, 0.03588662]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 320s Multiply 6.283185307179586 and 0.7487999999999999 320s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 320s [ 0.00045859, 0.00408395, -0.00178963], 320s [-0.00069666, -0.00178963, 0.03588662]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 320s Multiply 6.283185307179586 and -1.3462 320s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 320s [ 0.00045859, 0.00408395, -0.00178963], 320s [-0.00069666, -0.00178963, 0.03588662]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 320s Multiply 6.283185307179586 and 0.2512 320s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.954241951340578+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 320s [ 0.00076432, 0.0043981 , -0.00071585], 320s [ 0.00208999, -0.00071585, 0.02528376]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 320s Multiply 6.283185307179586 and 0.8965 320s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 320s [ 0.00076432, 0.0043981 , -0.00071585], 320s [ 0.00208999, -0.00071585, 0.02528376]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 320s Multiply 6.283185307179586 and 0.8219 320s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 320s [ 0.00076432, 0.0043981 , -0.00071585], 320s [ 0.00208999, -0.00071585, 0.02528376]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 320s Multiply 6.283185307179586 and -0.8965 320s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 320s Multiply -1 and array([0, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 320s [ 0.00076432, 0.0043981 , -0.00071585], 320s [ 0.00208999, -0.00071585, 0.02528376]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 320s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 320s Multiply 6.283185307179586 and 0.17810000000000004 320s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 320s _space_group.multiplicity: is_value True provide_value True value 4 320s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 320s names in cat = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.label_component_0', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 320s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site_aniso.matrix_U', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_23', '_atom_site.tensor_beta', '_atom_site.label'] 320s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 320s Multiply 4.0 and (7.0055715899384134+0.032j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 320s [-0.00122291, 0.00518347, -0.00250548], 320s [ 0.00592163, -0.00250548, 0.03507102]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 320s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 320s Multiply 6.283185307179586 and 1.3484 320s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 320s [-0.00122291, 0.00518347, -0.00250548], 320s [ 0.00592163, -0.00250548, 0.03507102]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 320s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 320s Multiply 6.283185307179586 and 0.9264 320s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 320s [-0.00122291, 0.00518347, -0.00250548], 320s [ 0.00592163, -0.00250548, 0.03507102]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 320s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 320s Multiply 6.283185307179586 and -1.3484 320s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 320s [-0.00122291, 0.00518347, -0.00250548], 320s [ 0.00592163, -0.00250548, 0.03507102]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 320s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 320s Multiply 6.283185307179586 and 1.0736 320s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 320s Multiply 4.0 and (7.0055715899384134+0.032j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 320s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 320s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 320s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 320s Multiply 6.283185307179586 and 1.1461000000000001 320s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 320s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 320s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 320s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 320s Multiply 6.283185307179586 and 0.8863 320s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 320s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 320s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 320s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 320s Multiply 6.283185307179586 and -1.1461000000000001 320s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 320s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 320s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 320s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 320s Multiply 6.283185307179586 and 1.1137000000000001 320s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 320s Multiply 4.0 and (7.0055715899384134+0.032j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 320s [-0.00045859, 0.00518347, -0.00250548], 320s [ 0.00626996, -0.00250548, 0.05219872]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 320s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 320s Multiply 6.283185307179586 and 1.4222000000000001 320s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 320s [-0.00045859, 0.00518347, -0.00250548], 320s [ 0.00626996, -0.00250548, 0.05219872]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 320s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 320s Multiply 6.283185307179586 and 0.7192 320s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 320s [-0.00045859, 0.00518347, -0.00250548], 320s [ 0.00626996, -0.00250548, 0.05219872]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 320s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 320s Multiply 6.283185307179586 and -1.4222000000000001 320s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 320s [-0.00045859, 0.00518347, -0.00250548], 320s [ 0.00626996, -0.00250548, 0.05219872]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 320s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 320s Multiply 6.283185307179586 and 1.2808000000000002 320s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.815547239854071+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 320s [ 0. , 0.0056547 , -0.0014317 ], 320s [ 0.00174166, -0.0014317 , 0.01875892]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 320s Multiply 6.283185307179586 and 1.6054 320s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 320s [ 0. , 0.0056547 , -0.0014317 ], 320s [ 0.00174166, -0.0014317 , 0.01875892]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.965677067624235 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 320s Multiply 6.283185307179586 and 0.7806 320s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 320s [ 0. , 0.0056547 , -0.0014317 ], 320s [ 0.00174166, -0.0014317 , 0.01875892]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 320s Multiply 6.283185307179586 and -1.6054 320s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 320s [ 0. , 0.0056547 , -0.0014317 ], 320s [ 0.00174166, -0.0014317 , 0.01875892]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.965677067624235 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 320s Multiply 6.283185307179586 and 1.2194 320s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.815547239854071+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 320s [ 0.00045859, 0.0050264 , -0.00250548], 320s [ 0.00104499, -0.00250548, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 320s Multiply 6.283185307179586 and 1.6274 320s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 320s [ 0.00045859, 0.0050264 , -0.00250548], 320s [ 0.00104499, -0.00250548, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 320s Multiply 6.283185307179586 and 0.7133999999999999 320s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 320s [ 0.00045859, 0.0050264 , -0.00250548], 320s [ 0.00104499, -0.00250548, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 320s Multiply 6.283185307179586 and -1.6274 320s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 320s [ 0.00045859, 0.0050264 , -0.00250548], 320s [ 0.00104499, -0.00250548, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 320s Multiply 6.283185307179586 and 1.2866 320s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.815547239854071+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 320s [ 0.00168151, 0.00644007, -0.00357926], 320s [ 0.00104499, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 320s Multiply 6.283185307179586 and 1.8655 320s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 320s [ 0.00168151, 0.00644007, -0.00357926], 320s [ 0.00104499, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 320s Multiply 6.283185307179586 and 0.6321000000000002 320s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 320s [ 0.00168151, 0.00644007, -0.00357926], 320s [ 0.00104499, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 320s Multiply 6.283185307179586 and -1.8655 320s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 320s [ 0.00168151, 0.00644007, -0.00357926], 320s [ 0.00104499, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 320s Multiply 6.283185307179586 and 1.3679 320s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.815547239854071+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 320s [ 0.0021401 , 0.00534055, -0.00357926], 320s [-0.00208999, -0.00357926, 0.03670223]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 320s Multiply 6.283185307179586 and 2.0805 320s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 320s [ 0.0021401 , 0.00534055, -0.00357926], 320s [-0.00208999, -0.00357926, 0.03670223]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 320s Multiply 6.283185307179586 and 0.6253000000000001 320s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 320s [ 0.0021401 , 0.00534055, -0.00357926], 320s [-0.00208999, -0.00357926, 0.03670223]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 320s Multiply 6.283185307179586 and -2.0805 320s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 320s [ 0.0021401 , 0.00534055, -0.00357926], 320s [-0.00208999, -0.00357926, 0.03670223]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 320s Multiply 6.283185307179586 and 1.3747 320s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.815547239854071+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 320s [ 0.00168151, 0.00659715, -0.00357926], 320s [-0.00069666, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 320s Multiply 6.283185307179586 and 2.0648 320s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 320s [ 0.00168151, 0.00659715, -0.00357926], 320s [-0.00069666, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 320s Multiply 6.283185307179586 and 0.6908 320s Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 320s [ 0.00168151, 0.00659715, -0.00357926], 320s [-0.00069666, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 320s Multiply 6.283185307179586 and -2.0648 320s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 320s [ 0.00168151, 0.00659715, -0.00357926], 320s [-0.00069666, -0.00357926, 0.02854618]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 320s Multiply 6.283185307179586 and 1.3092000000000001 320s Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.815547239854071+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 320s [ 0.00045859, 0.00408395, -0.00178963], 320s [-0.00069666, -0.00178963, 0.03588662]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 320s Multiply 6.283185307179586 and 1.8259 320s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 320s [ 0.00045859, 0.00408395, -0.00178963], 320s [-0.00069666, -0.00178963, 0.03588662]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 320s Multiply 6.283185307179586 and 0.7690999999999999 320s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 320s [ 0.00045859, 0.00408395, -0.00178963], 320s [-0.00069666, -0.00178963, 0.03588662]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 320s Multiply 6.283185307179586 and -1.8259 320s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 320s [ 0.00045859, 0.00408395, -0.00178963], 320s [-0.00069666, -0.00178963, 0.03588662]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 320s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 320s Multiply 6.283185307179586 and 1.2309 320s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 320s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 320s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 320s Multiply 4.0 and 1.0 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 320s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 320s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 320s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 320s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 320s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 320s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 320s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 320s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 320s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 320s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 320s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 320s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 320s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 320s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 320s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 320s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 320s Multiply 4.0 and (4.815547239854071+0.009j) 320s names in cat = {'_space_group_symop.id', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 320s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 320s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 320s [ 0.00076432, 0.0043981 , -0.00071585], 320s [ 0.00208999, -0.00071585, 0.02528376]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) 320s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[1., 0., 0.], 320s [0., 1., 0.], 320s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 320s Multiply 6.283185307179586 and 1.3514 320s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 320s [ 0.00076432, 0.0043981 , -0.00071585], 320s [ 0.00208999, -0.00071585, 0.02528376]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., 1., 0.], 320s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 320s Multiply 6.283185307179586 and 0.8669999999999999 320s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 320s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 320s [ 0.00076432, 0.0043981 , -0.00071585], 320s [ 0.00208999, -0.00071585, 0.02528376]]) 320s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) 320s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 320s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 320s Multiply array([[-1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 320s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 320s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 320s Multiply 6.283185307179586 and -1.3514 320s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 320s Multiply -1 and array([1, 1, 1]) 320s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 320s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 320s [ 0., -1., 0.], 320s [ 0., 0., 1.]]) 321s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]x 321s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 321s [ 0.00076432, 0.0043981 , -0.00071585], 321s [ 0.00208999, -0.00071585, 0.02528376]]) 321s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 321s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 321s [ 0., -1., 0.], 321s [ 0., 0., 1.]]) 321s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 321s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 321s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 321s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 321s Multiply array([[ 1., 0., 0.], 321s [ 0., -1., 0.], 321s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 321s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 321s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 321s Multiply 6.283185307179586 and 1.133 321s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 321s _space_group.multiplicity: is_value True provide_value True value 4 321s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.f_meas'] 321s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 321s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 321s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex']} 321s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 321s Function passed variables (-24.483011935688957-0.14531513873147306j) 321s Function passed variables (-32.10013070476692-0.022105624142555236j) 321s Function passed variables (6.968572973478574+0.03567944175180271j) 321s Adding _refln.f_calc, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.f_complex', '_refln.form_factor_table', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.f_meas'] 321s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 321s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 321s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 321s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc']} 321s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 321s Result: [24.483443179680272, 32.10013831623999, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 321s CIF_CORE3.0.06 is a DDLm dictionary 321s Import mode All applied to following frames 322s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 322s TEMPL_ATTR1.4.08 is a DDLm dictionary 322s Import mode All applied to following frames 322s [] 322s Loopable cats:[] 322s Expansion list:{} 322s Expansion cat/obj values: {} 322s Keys for categories{} 322s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 322s COM_VAL1.4.05 is a DDLm dictionary 322s Import mode All applied to following frames 322s [] 322s Loopable cats:[] 322s Expansion list:{} 322s Expansion cat/obj values: {} 322s Keys for categories{} 322s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 322s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 322s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 322s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 322s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 322s Doing full dictionary initialisation 322s Target id: _model_site.radius_contact 322s Found explicit loop category alias: m for model_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_type 322s Target id: _cell.metric_tensor 322s Found explicit loop category alias: c for cell 322s Target id: _refln.b_calc 322s Target id: _geom_hbond.distance_dh 322s Found explicit loop category alias: g for geom_hbond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: model_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_type 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_type 322s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 322s atomlist = list() 322s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_atom_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for __pi1 in __loop_range1: 322s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 322s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 322s 322s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 322s 322s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 322s 322s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 322s 322s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 322s 322s 322s molelist = list() 322s dmin = ciffile['_geom.bond_distance_min'] 322s m = 0 322s n = 0 322s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 322s if m1!=0: 322s continue 322s 322s m = drel_runtime.aug_add(m,1) 322s 322s n = drel_runtime.aug_add(n,1) 322s 322s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 322s 322s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 322s 322s while True: 322s connect = "no" 322s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 322s if m2!=m: 322s continue 322s 322s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 322s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 322s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_space_group_symop.id'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range2 = range(len(ciffile[__pycitems[0]])) 322s for ns in __loop_range2: 322s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 322s bxyz,tran = Closest( axyz,a2,ciffile) 322s 322s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 322s 322s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 322s 322s if d>dmin and d %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for i in __loop_range1: 322s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 322s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range2 = range(len(ciffile[__pycitems[0]])) 322s for j in __loop_range2: 322s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 322s continue 322s 322s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 322s 322s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 322s continue 322s 322s 322s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 322s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 322s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 322s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 322s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 322s 322s 322s 322s 322s 322s 322s Target id: _cell.reciprocal_orthogonal_matrix 322s Target id: _cell.vector_b 322s Target id: _atom_site.site_symmetry_multiplicity 322s Found explicit loop category alias: a for atom_site 322s Target id: _refln.sin_theta_over_lambda 322s Found explicit loop category alias: r for refln 322s Target id: _refln.f_complex 322s Found explicit loop category alias: r for refln 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_type_scat 322s Target id: _diffrn_reflns_transf_matrix.tij 322s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 322s Target id: _cell.convert_uiso_to_uij 322s Found explicit loop category alias: c for cell 322s Target id: _geom_angle.value 322s Found explicit loop category alias: a for geom_angle 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _atom_sites_cartn_transform.mat_13 322s Target id: _cell.volume 322s Found explicit loop category alias: c for cell 322s Target id: _geom_hbond.angle_dha 322s Found explicit loop category alias: a for geom_hbond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _diffrn_reflns.limit_max 322s Found explicit loop category alias: t for diffrn_reflns 322s Target id: _cell.vector_a 322s Target id: _cell.reciprocal_angle_gamma 322s Found explicit loop category alias: c for cell 322s Target id: _atom_sites_cartn_transform.mat_12 322s Target id: _exptl_crystal_face.hkl 322s Found explicit loop category alias: f for exptl_crystal_face 322s Target id: _refine_diff.density_min 322s Target id: _reflns.limit_min 322s Found explicit loop category alias: t for reflns 322s Target id: _space_group_symop.seitz_matrix 322s Target id: _diffrn_orient_matrix.ubij 322s Found explicit loop category alias: o for diffrn_orient_matrix 322s Target id: _geom_contact.distance 322s Found explicit loop category alias: c for geom_contact 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _cell.reciprocal_length_a 322s Target id: _model_site.type_symbol 322s Target id: _cell.reciprocal_metric_tensor 322s Found explicit loop category alias: c for cell 322s Target id: _cell_measurement_refln.hkl 322s Found explicit loop category alias: c for cell_measurement_refln 322s Target id: _atom_type_scat.cromer_mann_coeffs 322s Found explicit loop category alias: t for atom_type_scat 322s Target id: _refln.intensity_calc 322s Target id: _atom_site.type_symbol 322s Target id: _reflns.limit_max 322s Found explicit loop category alias: t for reflns 322s Target id: _refine_diff.density_max 322s Target id: _diffrn_refln.hkl 322s Found explicit loop category alias: a for diffrn_refln 322s Target id: _atom_type.key 322s Target id: _refln.form_factor_table 322s Found explicit loop category alias: r for refln 322s Target id: _atom_sites_cartn_transform.mat_11 322s Target id: _cell.vector_c 322s Target id: _refln.f_squared_meas 322s Target id: _refine_ls.f_calc_precision 322s Target id: _space_group_symop.id 322s Target id: _exptl_crystal.f_000 322s Target id: _atom_type_scat.dispersion 322s Found explicit loop category alias: s for atom_type_scat 322s Target id: _cell.convert_uij_to_betaij 322s Found explicit loop category alias: c for cell 322s Target id: _cell.reciprocal_vector_b 322s Found explicit loop category alias: c for cell 322s Target id: _refln.hkl 322s Found explicit loop category alias: r for refln 322s Target id: _cell.reciprocal_length_b 322s Target id: _atom_sites_cartn_transform.mat_32 322s Target id: _refln.phase_calc 322s Target id: _model_site.cartn_xyz 322s Found explicit loop category alias: m for model_site 322s Target id: _refln.b_meas 322s Target id: _atom_site.tensor_beta 322s Found explicit loop category alias: a for atom_site 322s Target id: _space_group.multiplicity 322s Target id: geom_angle 322s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 322s dmin = ciffile['_geom.bond_distance_min'] 322s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for i in __loop_range1: 322s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 322s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range2 = range(len(ciffile[__pycitems[0]])) 322s for j in __loop_range2: 322s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 322s continue 322s 322s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 322s 322s d1 = numpy.linalg.norm( v1) 322s 322s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 322s continue 322s 322s 322s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 322s 322s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range3 = range(len(ciffile[__pycitems[0]])) 322s __loop_range3 = [a for a in __loop_range3 if a > j] 322s for k in __loop_range3: 322s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 322s continue 322s 322s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 322s 322s d2 = numpy.linalg.norm( v2) 322s 322s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 322s continue 322s 322s 322s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 322s 322s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 322s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 322s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 322s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 322s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 322s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 322s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 322s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 322s 322s 322s 322s 322s 322s 322s 322s 322s Target id: _cell.reciprocal_vector_c 322s Found explicit loop category alias: c for cell 322s Target id: _cell.reciprocal_vector_a 322s Found explicit loop category alias: c for cell 322s Target id: _refln.f_meas 322s Target id: _atom_sites_cartn_transform.mat_22 322s Target id: _refln.f_squared_calc 322s Target id: _cell.atomic_mass 322s Target id: _geom_bond.distance 322s Found explicit loop category alias: b for geom_bond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _atom_sites_fract_transform.matrix 322s Found explicit loop category alias: a for atom_sites_fract_transform 322s Target id: _cell.reciprocal_length_c 322s Target id: atom_type 322s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 322s typelist = list() 322s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_atom_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for __pi1 in __loop_range1: 322s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 322s if type not in typelist: 322s typelist = drel_runtime.aug_append(typelist,type) 322s 322s 322s 322s for type in copy(typelist): 322s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 322s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 322s 322s 322s 322s Target id: _cell.reciprocal_angle_alpha 322s Found explicit loop category alias: c for cell 322s Target id: _exptl_crystal.colour 322s Target id: _refln.f_squared_meas_su 322s Target id: _space_group_symop.r 322s Target id: _model_site.fract_xyz 322s Found explicit loop category alias: m for model_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _space_group.crystal_system 322s Target id: _atom_type_scat.hi_ang_fox_coeffs 322s Found explicit loop category alias: t for atom_type_scat 322s Target id: _refln.f_meas_su 322s Target id: _diffrn_orient_refln.hkl 322s Found explicit loop category alias: a for diffrn_orient_refln 322s Target id: geom_contact 322s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 322s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for __pi1 in __loop_range1: 322s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 322s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 322s 322s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range2 = range(len(ciffile[__pycitems[0]])) 322s for __pi2 in __loop_range2: 322s if ciffile["_model_site.symop"][__pi2]!='1_555': 322s continue 322s 322s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 322s 322s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 322s 322s label = ciffile["_model_site.label"][__pi2] 322s 322s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_space_group_symop.id'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range3 = range(len(ciffile[__pycitems[0]])) 322s for ns in __loop_range3: 322s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 322s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 322s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 322s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 322s tran = list( StarList([i,j,k])) 322s bxyz = drel_runtime.drel_add(axyz,tran) 322s 322s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 322s 322s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 322s 322s if dradc: 322s continue 322s 322s 322s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 322s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 322s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 322s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 322s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 322s 322s 322s 322s 322s 322s 322s 322s 322s 322s 322s 323s 323s Target id: _atom_sites_cartn_transform.mat_21 323s Target id: _refln.a_meas 323s Target id: _atom_site_aniso.matrix_b 323s Found explicit loop category alias: a for atom_site_aniso 323s Target id: _geom_hbond.distance_da 323s Found explicit loop category alias: g for geom_hbond 323s Found category used as item tag: subscribing 323s Set sub_subject to atom_site 323s Found category used as item tag: subscribing 323s Set sub_subject to atom_site 323s Target id: _atom_type.number_in_cell 323s Found explicit loop category alias: t for atom_type 323s Target id: _refln.f_calc 323s Target id: _space_group_symop.rt 323s Target id: _reflns_shell.d_res_limits 323s Found explicit loop category alias: s for reflns_shell 323s Target id: _geom_hbond.distance_ha 323s Found explicit loop category alias: g for geom_hbond 323s Found category used as item tag: subscribing 323s Set sub_subject to atom_site 323s Found category used as item tag: subscribing 323s Set sub_subject to atom_site 323s Target id: _model_site.radius_bond 323s Found explicit loop category alias: m for model_site 323s Found category used as item tag: subscribing 323s Set sub_subject to atom_type 323s Target id: _model_site.adp_matrix_beta 323s Found explicit loop category alias: m for model_site 323s Set sub_subject to atom_site 323s Set sub_subject to space_group_symop 323s Target id: _cell.orthogonal_matrix 323s Found explicit loop category alias: c for cell 323s Target id: _exptl_crystal.density_diffrn 323s Target id: _model_site.adp_eigen_system 323s Target id: _refine_diff.density_rms 323s Target id: geom_torsion 323s Syntax error at position 1410, line 59791 token =, value = 323s Surrounding text: .atom_site_label_1 = m1.label 323s .atom_site_label_2 *= m2.label 323s .atom_site_label_3 = m3.label 323s 323s Syntax error in method for geom_torsion; leaving as is 323s ("", 'SyntaxError()') 323s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 323s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 323s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 323s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 323s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 323s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 323s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 323s tok = call_errorfunc(self.errorfunc, errtoken, self) 323s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 323s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 323s r = errorfunc(token) 323s ^^^^^^^^^^^^^^^^ 323s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 323s raise SyntaxError 323s None 323s Target id: _atom_site.cartn_xyz 323s Found explicit loop category alias: a for atom_site 323s Target id: _atom_site_aniso.type_symbol 323s Target id: _atom_site_aniso.matrix_u 323s Found explicit loop category alias: a for atom_site_aniso 323s Target id: _atom_sites_cartn_transform.mat_31 323s Target id: _atom_type_scat.dispersion_real 323s Found explicit loop category alias: q for atom_type_scat 323s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 323s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 323s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 323s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 323s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 323s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 323s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 323s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 323s def SymLat (s,ciffile): 323s if s[0]==' ': 323s v = StarList([5,5,5]) 323s 323s else: 323s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 323s 323s SymLat = numpy.subtract(v,5) 323s 323s 323s return SymLat 323s 323s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 323s def SeitzFromJones (j,ciffile): 323s joneschrs = "123456xyz/,+- " 323s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 323s 323s axis = 0 323s 323s sign = 1 323s 323s inum = 0 323s 323s for i in range(0,numpy.subtract(len( j),1)+1,1): 323s c = j[i] 323s if c not in joneschrs: 323s print( 'illegal char in symmetry xyz') 323s 323s 323s if c==' ': 323s continue 323s 323s 323s if c==',': 323s axis = drel_runtime.aug_add(axis,1) 323s inum = 0 323s 323s sign = 1 323s 323s 323s elif c=='+': 323s sign = drel_runtime.drel_dot(+1,1) 323s 323s elif c=='-': 323s sign = drel_runtime.drel_dot(-1,1) 323s 323s elif c=='x': 323s s[axis,0] = sign 323s 323s elif c=='y': 323s s[axis,1] = sign 323s 323s elif c=='z': 323s s[axis,2] = sign 323s 323s else: 323s if inum==0: 323s m = int( c) 323s 323s if inum==1 and c!='/': 323s print( 'illegal num in symmetry xyz') 323s 323s 323s if inum==2: 323s n = int( c) 323s if n==5: 323s print( 'illegal translation in symmetry xyz') 323s 323s 323s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 323s 323s sign = 1 323s 323s 323s 323s inum = drel_runtime.aug_add(inum,1) 323s 323s 323s 323s 323s 323s SeitzFromJones = s 323s 323s 323s return SeitzFromJones 324s . 324s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 324s def Closest (v,w,ciffile): 324s d = numpy.subtract(v,w) 324s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 324s 324s Closest = list( [drel_runtime.drel_add(v,t),t]) 324s 324s 324s return Closest 324s 324s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 324s def Symop (n,t,ciffile): 324s d = drel_runtime.drel_add(t,5) 324s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 324s 324s 324s return Symop 324s 324s Set sub_subject to space_group_symop 324s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 324s def SymEquiv (c,x,ciffile): 324s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 324s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 324s 324s 324s return SymEquiv 324s 324s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 324s def AtomType (s,ciffile): 324s m = len( s) 324s n = 1 324s 324s if m>1 and s[1] not in '0123456789': 324s n = 2 324s 324s 324s if m>2 and s[2] in '+-': 324s n = 3 324s 324s 324s if m>3 and s[3] in '+-': 324s n = 4 324s 324s 324s AtomType = s[0:n] 324s 324s 324s return AtomType 324s 324s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 324s def SymKey (s,ciffile): 324s if s=='.': 324s n = 1 324s 324s else: 324s n = int( s[0]) 324s 324s SymKey = n 324s 324s 324s return SymKey 324s 324s CIF_CORE3.0.06 is a DDLm dictionary 324s Import mode All applied to following frames 324s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 324s TEMPL_ATTR1.4.08 is a DDLm dictionary 324s Import mode All applied to following frames 324s [] 325s Loopable cats:[] 325s Expansion list:{} 325s Expansion cat/obj values: {} 325s Keys for categories{} 325s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 325s COM_VAL1.4.05 is a DDLm dictionary 325s Import mode All applied to following frames 325s [] 325s Loopable cats:[] 325s Expansion list:{} 325s Expansion cat/obj values: {} 325s Keys for categories{} 325s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 325s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 325s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 325s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 325s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 325s Doing full dictionary initialisation 325s Target id: _model_site.radius_contact 325s Found explicit loop category alias: m for model_site 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_type 325s Target id: _cell.metric_tensor 325s Found explicit loop category alias: c for cell 325s Target id: _refln.b_calc 325s Target id: _geom_hbond.distance_dh 325s Found explicit loop category alias: g for geom_hbond 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: model_site 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_type 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_type 325s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 325s atomlist = list() 325s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_atom_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for __pi1 in __loop_range1: 325s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 325s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 325s 325s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 325s 325s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 325s 325s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 325s 325s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 325s 325s 325s molelist = list() 325s dmin = ciffile['_geom.bond_distance_min'] 325s m = 0 325s n = 0 325s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 325s if m1!=0: 325s continue 325s 325s m = drel_runtime.aug_add(m,1) 325s 325s n = drel_runtime.aug_add(n,1) 325s 325s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 325s 325s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 325s 325s while True: 325s connect = "no" 325s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 325s if m2!=m: 325s continue 325s 325s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 325s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 325s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_space_group_symop.id'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range2 = range(len(ciffile[__pycitems[0]])) 325s for ns in __loop_range2: 325s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 325s bxyz,tran = Closest( axyz,a2,ciffile) 325s 325s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 325s 325s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 325s 325s if d>dmin and d %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for i in __loop_range1: 325s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 325s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range2 = range(len(ciffile[__pycitems[0]])) 325s for j in __loop_range2: 325s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 325s continue 325s 325s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 325s 325s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 325s continue 325s 325s 325s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 325s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 325s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 325s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 325s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 325s 325s 325s 325s 325s 325s 325s Target id: _cell.reciprocal_orthogonal_matrix 325s Target id: _cell.vector_b 325s Target id: _atom_site.site_symmetry_multiplicity 325s Found explicit loop category alias: a for atom_site 325s Target id: _refln.sin_theta_over_lambda 325s Found explicit loop category alias: r for refln 325s Target id: _refln.f_complex 325s Found explicit loop category alias: r for refln 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_type_scat 325s Target id: _diffrn_reflns_transf_matrix.tij 325s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 325s Target id: _cell.convert_uiso_to_uij 325s Found explicit loop category alias: c for cell 325s Target id: _geom_angle.value 325s Found explicit loop category alias: a for geom_angle 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _atom_sites_cartn_transform.mat_13 325s Target id: _cell.volume 325s Found explicit loop category alias: c for cell 325s Target id: _geom_hbond.angle_dha 325s Found explicit loop category alias: a for geom_hbond 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _diffrn_reflns.limit_max 325s Found explicit loop category alias: t for diffrn_reflns 325s Target id: _cell.vector_a 325s Target id: _cell.reciprocal_angle_gamma 325s Found explicit loop category alias: c for cell 325s Target id: _atom_sites_cartn_transform.mat_12 325s Target id: _exptl_crystal_face.hkl 325s Found explicit loop category alias: f for exptl_crystal_face 325s Target id: _refine_diff.density_min 325s Target id: _reflns.limit_min 325s Found explicit loop category alias: t for reflns 325s Target id: _space_group_symop.seitz_matrix 325s Target id: _diffrn_orient_matrix.ubij 325s Found explicit loop category alias: o for diffrn_orient_matrix 325s Target id: _geom_contact.distance 325s Found explicit loop category alias: c for geom_contact 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _cell.reciprocal_length_a 325s Target id: _model_site.type_symbol 325s Target id: _cell.reciprocal_metric_tensor 325s Found explicit loop category alias: c for cell 325s Target id: _cell_measurement_refln.hkl 325s Found explicit loop category alias: c for cell_measurement_refln 325s Target id: _atom_type_scat.cromer_mann_coeffs 325s Found explicit loop category alias: t for atom_type_scat 325s Target id: _refln.intensity_calc 325s Target id: _atom_site.type_symbol 325s Target id: _reflns.limit_max 325s Found explicit loop category alias: t for reflns 325s Target id: _refine_diff.density_max 325s Target id: _diffrn_refln.hkl 325s Found explicit loop category alias: a for diffrn_refln 325s Target id: _atom_type.key 325s Target id: _refln.form_factor_table 325s Found explicit loop category alias: r for refln 325s Target id: _atom_sites_cartn_transform.mat_11 325s Target id: _cell.vector_c 325s Target id: _refln.f_squared_meas 325s Target id: _refine_ls.f_calc_precision 325s Target id: _space_group_symop.id 325s Target id: _exptl_crystal.f_000 325s Target id: _atom_type_scat.dispersion 325s Found explicit loop category alias: s for atom_type_scat 325s Target id: _cell.convert_uij_to_betaij 325s Found explicit loop category alias: c for cell 325s Target id: _cell.reciprocal_vector_b 325s Found explicit loop category alias: c for cell 325s Target id: _refln.hkl 325s Found explicit loop category alias: r for refln 325s Target id: _cell.reciprocal_length_b 325s Target id: _atom_sites_cartn_transform.mat_32 325s Target id: _refln.phase_calc 325s Target id: _model_site.cartn_xyz 325s Found explicit loop category alias: m for model_site 325s Target id: _refln.b_meas 325s Target id: _atom_site.tensor_beta 325s Found explicit loop category alias: a for atom_site 325s Target id: _space_group.multiplicity 325s Target id: geom_angle 325s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 325s dmin = ciffile['_geom.bond_distance_min'] 325s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for i in __loop_range1: 325s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 325s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range2 = range(len(ciffile[__pycitems[0]])) 325s for j in __loop_range2: 325s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 325s continue 325s 325s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 325s 325s d1 = numpy.linalg.norm( v1) 325s 325s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 325s continue 325s 325s 325s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 325s 325s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range3 = range(len(ciffile[__pycitems[0]])) 325s __loop_range3 = [a for a in __loop_range3 if a > j] 325s for k in __loop_range3: 325s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 325s continue 325s 325s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 325s 325s d2 = numpy.linalg.norm( v2) 325s 325s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 325s continue 325s 325s 325s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 325s 325s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 325s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 325s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 325s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 325s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 325s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 325s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 325s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 325s 325s 325s 325s 325s 325s 325s 325s 325s Target id: _cell.reciprocal_vector_c 325s Found explicit loop category alias: c for cell 325s Target id: _cell.reciprocal_vector_a 325s Found explicit loop category alias: c for cell 325s Target id: _refln.f_meas 325s Target id: _atom_sites_cartn_transform.mat_22 325s Target id: _refln.f_squared_calc 325s Target id: _cell.atomic_mass 325s Target id: _geom_bond.distance 325s Found explicit loop category alias: b for geom_bond 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _atom_sites_fract_transform.matrix 325s Found explicit loop category alias: a for atom_sites_fract_transform 325s Target id: _cell.reciprocal_length_c 325s Target id: atom_type 325s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 325s typelist = list() 325s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_atom_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for __pi1 in __loop_range1: 325s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 325s if type not in typelist: 325s typelist = drel_runtime.aug_append(typelist,type) 325s 325s 325s 325s for type in copy(typelist): 325s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 325s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 325s 325s 325s 325s Target id: _cell.reciprocal_angle_alpha 325s Found explicit loop category alias: c for cell 325s Target id: _exptl_crystal.colour 325s Target id: _refln.f_squared_meas_su 325s Target id: _space_group_symop.r 325s Target id: _model_site.fract_xyz 325s Found explicit loop category alias: m for model_site 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _space_group.crystal_system 325s Target id: _atom_type_scat.hi_ang_fox_coeffs 325s Found explicit loop category alias: t for atom_type_scat 325s Target id: _refln.f_meas_su 325s Target id: _diffrn_orient_refln.hkl 325s Found explicit loop category alias: a for diffrn_orient_refln 325s Target id: geom_contact 325s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 325s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for __pi1 in __loop_range1: 325s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 325s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 325s 325s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_model_site.label'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range2 = range(len(ciffile[__pycitems[0]])) 325s for __pi2 in __loop_range2: 325s if ciffile["_model_site.symop"][__pi2]!='1_555': 325s continue 325s 325s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 325s 325s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 325s 325s label = ciffile["_model_site.label"][__pi2] 325s 325s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_space_group_symop.id'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range3 = range(len(ciffile[__pycitems[0]])) 325s for ns in __loop_range3: 325s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 325s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 325s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 325s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 325s tran = list( StarList([i,j,k])) 325s bxyz = drel_runtime.drel_add(axyz,tran) 325s 325s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 325s 325s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 325s 325s if dradc: 325s continue 325s 325s 325s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 325s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 325s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 325s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 325s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 325s 325s 325s 325s 325s 325s 325s 325s 325s 325s 325s 325s 325s Target id: _atom_sites_cartn_transform.mat_21 325s Target id: _refln.a_meas 325s Target id: _atom_site_aniso.matrix_b 325s Found explicit loop category alias: a for atom_site_aniso 325s Target id: _geom_hbond.distance_da 325s Found explicit loop category alias: g for geom_hbond 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _atom_type.number_in_cell 325s Found explicit loop category alias: t for atom_type 325s Target id: _refln.f_calc 325s Target id: _space_group_symop.rt 325s Target id: _reflns_shell.d_res_limits 325s Found explicit loop category alias: s for reflns_shell 325s Target id: _geom_hbond.distance_ha 325s Found explicit loop category alias: g for geom_hbond 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_site 325s Target id: _model_site.radius_bond 325s Found explicit loop category alias: m for model_site 325s Found category used as item tag: subscribing 325s Set sub_subject to atom_type 325s Target id: _model_site.adp_matrix_beta 325s Found explicit loop category alias: m for model_site 325s Set sub_subject to atom_site 325s Set sub_subject to space_group_symop 325s Target id: _cell.orthogonal_matrix 325s Found explicit loop category alias: c for cell 325s Target id: _exptl_crystal.density_diffrn 325s Target id: _model_site.adp_eigen_system 325s Target id: _refine_diff.density_rms 325s Target id: geom_torsion 325s Syntax error at position 1410, line 65845 token =, value = 325s Surrounding text: .atom_site_label_1 = m1.label 325s .atom_site_label_2 *= m2.label 325s .atom_site_label_3 = m3.label 325s 325s Syntax error in method for geom_torsion; leaving as is 325s ("", 'SyntaxError()') 325s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 325s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 325s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 325s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 325s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 325s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 325s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 325s tok = call_errorfunc(self.errorfunc, errtoken, self) 325s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 325s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 325s r = errorfunc(token) 325s ^^^^^^^^^^^^^^^^ 325s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 325s raise SyntaxError 325s None 325s Target id: _atom_site.cartn_xyz 325s Found explicit loop category alias: a for atom_site 325s Target id: _atom_site_aniso.type_symbol 325s Target id: _atom_site_aniso.matrix_u 325s Found explicit loop category alias: a for atom_site_aniso 325s Target id: _atom_sites_cartn_transform.mat_31 325s Target id: _atom_type_scat.dispersion_real 325s Found explicit loop category alias: q for atom_type_scat 325s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 325s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 325s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 325s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 325s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 325s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 325s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 325s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 325s def SymLat (s,ciffile): 325s if s[0]==' ': 325s v = StarList([5,5,5]) 325s 325s else: 325s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 325s 325s SymLat = numpy.subtract(v,5) 325s 325s 325s return SymLat 325s 325s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 325s def SeitzFromJones (j,ciffile): 325s joneschrs = "123456xyz/,+- " 325s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 325s 325s axis = 0 325s 325s sign = 1 325s 325s inum = 0 325s 325s for i in range(0,numpy.subtract(len( j),1)+1,1): 325s c = j[i] 325s if c not in joneschrs: 325s print( 'illegal char in symmetry xyz') 325s 325s 325s if c==' ': 325s continue 325s 325s 325s if c==',': 325s axis = drel_runtime.aug_add(axis,1) 325s inum = 0 325s 325s sign = 1 325s 325s 325s elif c=='+': 325s sign = drel_runtime.drel_dot(+1,1) 325s 325s elif c=='-': 325s sign = drel_runtime.drel_dot(-1,1) 325s 325s elif c=='x': 325s s[axis,0] = sign 325s 325s elif c=='y': 325s s[axis,1] = sign 325s 325s elif c=='z': 325s s[axis,2] = sign 325s 325s else: 325s if inum==0: 325s m = int( c) 325s 325s if inum==1 and c!='/': 325s print( 'illegal num in symmetry xyz') 325s 325s 325s if inum==2: 325s n = int( c) 325s if n==5: 325s print( 'illegal translation in symmetry xyz') 325s 325s 325s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 325s 325s sign = 1 325s 325s 325s 325s inum = drel_runtime.aug_add(inum,1) 325s 325s 325s 325s 325s 325s SeitzFromJones = s 325s 325s 325s return SeitzFromJones 327s . 327s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 327s def Closest (v,w,ciffile): 327s d = numpy.subtract(v,w) 327s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 327s 327s Closest = list( [drel_runtime.drel_add(v,t),t]) 327s 327s 327s return Closest 327s 327s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 327s def Symop (n,t,ciffile): 327s d = drel_runtime.drel_add(t,5) 327s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 327s 327s 327s return Symop 327s 327s Set sub_subject to space_group_symop 327s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 327s def SymEquiv (c,x,ciffile): 327s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 327s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 327s 327s 327s return SymEquiv 327s 327s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 327s def AtomType (s,ciffile): 327s m = len( s) 327s n = 1 327s 327s if m>1 and s[1] not in '0123456789': 327s n = 2 327s 327s 327s if m>2 and s[2] in '+-': 327s n = 3 327s 327s 327s if m>3 and s[3] in '+-': 327s n = 4 327s 327s 327s AtomType = s[0:n] 327s 327s 327s return AtomType 327s 327s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 327s def SymKey (s,ciffile): 327s if s=='.': 327s n = 1 327s 327s else: 327s n = int( s[0]) 327s 327s SymKey = n 327s 327s 327s return SymKey 327s 327s CIF_CORE3.0.06 is a DDLm dictionary 327s Import mode All applied to following frames 327s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 327s TEMPL_ATTR1.4.08 is a DDLm dictionary 327s Import mode All applied to following frames 327s [] 327s Loopable cats:[] 327s Expansion list:{} 327s Expansion cat/obj values: {} 327s Keys for categories{} 327s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 327s COM_VAL1.4.05 is a DDLm dictionary 327s Import mode All applied to following frames 327s [] 327s Loopable cats:[] 327s Expansion list:{} 327s Expansion cat/obj values: {} 327s Keys for categories{} 327s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 327s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 327s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 327s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 327s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 327s Doing full dictionary initialisation 327s Target id: _model_site.radius_contact 327s Found explicit loop category alias: m for model_site 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_type 327s Target id: _cell.metric_tensor 327s Found explicit loop category alias: c for cell 327s Target id: _refln.b_calc 327s Target id: _geom_hbond.distance_dh 327s Found explicit loop category alias: g for geom_hbond 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Target id: model_site 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_type 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_type 327s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 327s atomlist = list() 327s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_atom_site.label'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range1 = range(len(ciffile[__pycitems[0]])) 327s for __pi1 in __loop_range1: 327s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 327s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 327s 327s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 327s 327s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 327s 327s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 327s 327s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 327s 327s 327s molelist = list() 327s dmin = ciffile['_geom.bond_distance_min'] 327s m = 0 327s n = 0 327s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 327s if m1!=0: 327s continue 327s 327s m = drel_runtime.aug_add(m,1) 327s 327s n = drel_runtime.aug_add(n,1) 327s 327s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 327s 327s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 327s 327s while True: 327s connect = "no" 327s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 327s if m2!=m: 327s continue 327s 327s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 327s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 327s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_space_group_symop.id'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range2 = range(len(ciffile[__pycitems[0]])) 327s for ns in __loop_range2: 327s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 327s bxyz,tran = Closest( axyz,a2,ciffile) 327s 327s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 327s 327s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 327s 327s if d>dmin and d %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_model_site.label'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range1 = range(len(ciffile[__pycitems[0]])) 328s for i in __loop_range1: 328s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 328s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_model_site.label'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range2 = range(len(ciffile[__pycitems[0]])) 328s for j in __loop_range2: 328s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 328s continue 328s 328s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 328s 328s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 328s continue 328s 328s 328s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 328s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 328s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 328s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 328s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 328s 328s 328s 328s 328s 328s 328s Target id: _cell.reciprocal_orthogonal_matrix 328s Target id: _cell.vector_b 328s Target id: _atom_site.site_symmetry_multiplicity 328s Found explicit loop category alias: a for atom_site 328s Target id: _refln.sin_theta_over_lambda 328s Found explicit loop category alias: r for refln 328s Target id: _refln.f_complex 328s Found explicit loop category alias: r for refln 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_type_scat 328s Target id: _diffrn_reflns_transf_matrix.tij 328s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 328s Target id: _cell.convert_uiso_to_uij 328s Found explicit loop category alias: c for cell 328s Target id: _geom_angle.value 328s Found explicit loop category alias: a for geom_angle 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Target id: _atom_sites_cartn_transform.mat_13 328s Target id: _cell.volume 328s Found explicit loop category alias: c for cell 328s Target id: _geom_hbond.angle_dha 328s Found explicit loop category alias: a for geom_hbond 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Target id: _diffrn_reflns.limit_max 328s Found explicit loop category alias: t for diffrn_reflns 328s Target id: _cell.vector_a 328s Target id: _cell.reciprocal_angle_gamma 328s Found explicit loop category alias: c for cell 328s Target id: _atom_sites_cartn_transform.mat_12 328s Target id: _exptl_crystal_face.hkl 328s Found explicit loop category alias: f for exptl_crystal_face 328s Target id: _refine_diff.density_min 328s Target id: _reflns.limit_min 328s Found explicit loop category alias: t for reflns 328s Target id: _space_group_symop.seitz_matrix 328s Target id: _diffrn_orient_matrix.ubij 328s Found explicit loop category alias: o for diffrn_orient_matrix 328s Target id: _geom_contact.distance 328s Found explicit loop category alias: c for geom_contact 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Target id: _cell.reciprocal_length_a 328s Target id: _model_site.type_symbol 328s Target id: _cell.reciprocal_metric_tensor 328s Found explicit loop category alias: c for cell 328s Target id: _cell_measurement_refln.hkl 328s Found explicit loop category alias: c for cell_measurement_refln 328s Target id: _atom_type_scat.cromer_mann_coeffs 328s Found explicit loop category alias: t for atom_type_scat 328s Target id: _refln.intensity_calc 328s Target id: _atom_site.type_symbol 328s Target id: _reflns.limit_max 328s Found explicit loop category alias: t for reflns 328s Target id: _refine_diff.density_max 328s Target id: _diffrn_refln.hkl 328s Found explicit loop category alias: a for diffrn_refln 328s Target id: _atom_type.key 328s Target id: _refln.form_factor_table 328s Found explicit loop category alias: r for refln 328s Target id: _atom_sites_cartn_transform.mat_11 328s Target id: _cell.vector_c 328s Target id: _refln.f_squared_meas 328s Target id: _refine_ls.f_calc_precision 328s Target id: _space_group_symop.id 328s Target id: _exptl_crystal.f_000 328s Target id: _atom_type_scat.dispersion 328s Found explicit loop category alias: s for atom_type_scat 328s Target id: _cell.convert_uij_to_betaij 328s Found explicit loop category alias: c for cell 328s Target id: _cell.reciprocal_vector_b 328s Found explicit loop category alias: c for cell 328s Target id: _refln.hkl 328s Found explicit loop category alias: r for refln 328s Target id: _cell.reciprocal_length_b 328s Target id: _atom_sites_cartn_transform.mat_32 328s Target id: _refln.phase_calc 328s Target id: _model_site.cartn_xyz 328s Found explicit loop category alias: m for model_site 328s Target id: _refln.b_meas 328s Target id: _atom_site.tensor_beta 328s Found explicit loop category alias: a for atom_site 328s Target id: _space_group.multiplicity 328s Target id: geom_angle 328s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 328s dmin = ciffile['_geom.bond_distance_min'] 328s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_model_site.label'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range1 = range(len(ciffile[__pycitems[0]])) 328s for i in __loop_range1: 328s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 328s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_model_site.label'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range2 = range(len(ciffile[__pycitems[0]])) 328s for j in __loop_range2: 328s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 328s continue 328s 328s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 328s 328s d1 = numpy.linalg.norm( v1) 328s 328s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 328s continue 328s 328s 328s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 328s 328s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_model_site.label'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range3 = range(len(ciffile[__pycitems[0]])) 328s __loop_range3 = [a for a in __loop_range3 if a > j] 328s for k in __loop_range3: 328s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 328s continue 328s 328s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 328s 328s d2 = numpy.linalg.norm( v2) 328s 328s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 328s continue 328s 328s 328s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 328s 328s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 328s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 328s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 328s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 328s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 328s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 328s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 328s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 328s 328s 328s 328s 328s 328s 328s 328s 328s Target id: _cell.reciprocal_vector_c 328s Found explicit loop category alias: c for cell 328s Target id: _cell.reciprocal_vector_a 328s Found explicit loop category alias: c for cell 328s Target id: _refln.f_meas 328s Target id: _atom_sites_cartn_transform.mat_22 328s Target id: _refln.f_squared_calc 328s Target id: _cell.atomic_mass 328s Target id: _geom_bond.distance 328s Found explicit loop category alias: b for geom_bond 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Target id: _atom_sites_fract_transform.matrix 328s Found explicit loop category alias: a for atom_sites_fract_transform 328s Target id: _cell.reciprocal_length_c 328s Target id: atom_type 328s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 328s typelist = list() 328s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_atom_site.label'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range1 = range(len(ciffile[__pycitems[0]])) 328s for __pi1 in __loop_range1: 328s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 328s if type not in typelist: 328s typelist = drel_runtime.aug_append(typelist,type) 328s 328s 328s 328s for type in copy(typelist): 328s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 328s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 328s 328s 328s 328s Target id: _cell.reciprocal_angle_alpha 328s Found explicit loop category alias: c for cell 328s Target id: _exptl_crystal.colour 328s Target id: _refln.f_squared_meas_su 328s Target id: _space_group_symop.r 328s Target id: _model_site.fract_xyz 328s Found explicit loop category alias: m for model_site 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Target id: _space_group.crystal_system 328s Target id: _atom_type_scat.hi_ang_fox_coeffs 328s Found explicit loop category alias: t for atom_type_scat 328s Target id: _refln.f_meas_su 328s Target id: _diffrn_orient_refln.hkl 328s Found explicit loop category alias: a for diffrn_orient_refln 328s Target id: geom_contact 328s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 328s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_model_site.label'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range1 = range(len(ciffile[__pycitems[0]])) 328s for __pi1 in __loop_range1: 328s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 328s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 328s 328s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_model_site.label'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range2 = range(len(ciffile[__pycitems[0]])) 328s for __pi2 in __loop_range2: 328s if ciffile["_model_site.symop"][__pi2]!='1_555': 328s continue 328s 328s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 328s 328s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 328s 328s label = ciffile["_model_site.label"][__pi2] 328s 328s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_space_group_symop.id'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range3 = range(len(ciffile[__pycitems[0]])) 328s for ns in __loop_range3: 328s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 328s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 328s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 328s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 328s tran = list( StarList([i,j,k])) 328s bxyz = drel_runtime.drel_add(axyz,tran) 328s 328s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 328s 328s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 328s 328s if dradc: 328s continue 328s 328s 328s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 328s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 328s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 328s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 328s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 328s 328s 328s 328s 328s 328s 328s 328s 328s 328s 328s 328s 328s Target id: _atom_sites_cartn_transform.mat_21 328s Target id: _refln.a_meas 328s Target id: _atom_site_aniso.matrix_b 328s Found explicit loop category alias: a for atom_site_aniso 328s Target id: _geom_hbond.distance_da 328s Found explicit loop category alias: g for geom_hbond 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Target id: _atom_type.number_in_cell 328s Found explicit loop category alias: t for atom_type 328s Target id: _refln.f_calc 328s Target id: _space_group_symop.rt 328s Target id: _reflns_shell.d_res_limits 328s Found explicit loop category alias: s for reflns_shell 328s Target id: _geom_hbond.distance_ha 328s Found explicit loop category alias: g for geom_hbond 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_site 328s Target id: _model_site.radius_bond 328s Found explicit loop category alias: m for model_site 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_type 328s Target id: _model_site.adp_matrix_beta 328s Found explicit loop category alias: m for model_site 328s Set sub_subject to atom_site 328s Set sub_subject to space_group_symop 328s Target id: _cell.orthogonal_matrix 328s Found explicit loop category alias: c for cell 328s Target id: _exptl_crystal.density_diffrn 328s Target id: _model_site.adp_eigen_system 328s Target id: _refine_diff.density_rms 328s Target id: geom_torsion 328s Syntax error at position 1410, line 71899 token =, value = 328s Surrounding text: .atom_site_label_1 = m1.label 328s .atom_site_label_2 *= m2.label 328s .atom_site_label_3 = m3.label 328s 328s Syntax error in method for geom_torsion; leaving as is 328s ("", 'SyntaxError()') 328s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 328s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 328s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 328s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 328s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 328s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 328s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 328s tok = call_errorfunc(self.errorfunc, errtoken, self) 328s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 328s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 328s r = errorfunc(token) 328s ^^^^^^^^^^^^^^^^ 328s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 328s raise SyntaxError 328s None 328s Target id: _atom_site.cartn_xyz 328s Found explicit loop category alias: a for atom_site 328s Target id: _atom_site_aniso.type_symbol 328s Target id: _atom_site_aniso.matrix_u 328s Found explicit loop category alias: a for atom_site_aniso 328s Target id: _atom_sites_cartn_transform.mat_31 328s Target id: _atom_type_scat.dispersion_real 328s Found explicit loop category alias: q for atom_type_scat 328s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 328s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 328s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 328s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 328s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 328s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 328s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 328s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 328s def SymLat (s,ciffile): 328s if s[0]==' ': 328s v = StarList([5,5,5]) 328s 328s else: 328s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 328s 328s SymLat = numpy.subtract(v,5) 328s 328s 328s return SymLat 328s 328s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 328s def SeitzFromJones (j,ciffile): 328s joneschrs = "123456xyz/,+- " 328s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 328s 328s axis = 0 328s 328s sign = 1 328s 328s inum = 0 328s 328s for i in range(0,numpy.subtract(len( j),1)+1,1): 328s c = j[i] 328s if c not in joneschrs: 328s print( 'illegal char in symmetry xyz') 328s 328s 328s if c==' ': 328s continue 328s 328s 328s if c==',': 328s axis = drel_runtime.aug_add(axis,1) 328s inum = 0 328s 328s sign = 1 328s 328s 328s elif c=='+': 328s sign = drel_runtime.drel_dot(+1,1) 328s 328s elif c=='-': 328s sign = drel_runtime.drel_dot(-1,1) 328s 328s elif c=='x': 328s s[axis,0] = sign 328s 328s elif c=='y': 328s s[axis,1] = sign 328s 328s elif c=='z': 328s s[axis,2] = sign 328s 328s else: 328s if inum==0: 328s m = int( c) 328s 328s if inum==1 and c!='/': 328s print( 'illegal num in symmetry xyz') 328s 328s 328s if inum==2: 328s n = int( c) 328s if n==5: 328s print( 'illegal translation in symmetry xyz') 328s 328s 328s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 328s 328s sign = 1 328s 328s 328s 328s inum = drel_runtime.aug_add(inum,1) 328s 328s 328s 328s 328s 328s SeitzFromJones = s 328s 328s 328s return SeitzFromJones 329s . 329s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 329s def Closest (v,w,ciffile): 329s d = numpy.subtract(v,w) 329s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 329s 329s Closest = list( [drel_runtime.drel_add(v,t),t]) 329s 329s 329s return Closest 329s 329s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 329s def Symop (n,t,ciffile): 329s d = drel_runtime.drel_add(t,5) 329s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 329s 329s 329s return Symop 329s 329s Set sub_subject to space_group_symop 329s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 329s def SymEquiv (c,x,ciffile): 329s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 329s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 329s 329s 329s return SymEquiv 329s 329s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 329s def AtomType (s,ciffile): 329s m = len( s) 329s n = 1 329s 329s if m>1 and s[1] not in '0123456789': 329s n = 2 329s 329s 329s if m>2 and s[2] in '+-': 329s n = 3 329s 329s 329s if m>3 and s[3] in '+-': 329s n = 4 329s 329s 329s AtomType = s[0:n] 329s 329s 329s return AtomType 329s 329s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 329s def SymKey (s,ciffile): 329s if s=='.': 329s n = 1 329s 329s else: 329s n = int( s[0]) 329s 329s SymKey = n 329s 329s 329s return SymKey 329s 329s CIF_CORE3.0.06 is a DDLm dictionary 329s Import mode All applied to following frames 329s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 329s TEMPL_ATTR1.4.08 is a DDLm dictionary 329s Import mode All applied to following frames 329s [] 330s Loopable cats:[] 330s Expansion list:{} 330s Expansion cat/obj values: {} 330s Keys for categories{} 330s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 330s COM_VAL1.4.05 is a DDLm dictionary 330s Import mode All applied to following frames 330s [] 330s Loopable cats:[] 330s Expansion list:{} 330s Expansion cat/obj values: {} 330s Keys for categories{} 330s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 330s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 330s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 330s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 330s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 330s Doing full dictionary initialisation 330s Target id: _model_site.radius_contact 330s Found explicit loop category alias: m for model_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_type 330s Target id: _cell.metric_tensor 330s Found explicit loop category alias: c for cell 330s Target id: _refln.b_calc 330s Target id: _geom_hbond.distance_dh 330s Found explicit loop category alias: g for geom_hbond 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: model_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_type 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_type 330s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 330s atomlist = list() 330s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_atom_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range1 = range(len(ciffile[__pycitems[0]])) 330s for __pi1 in __loop_range1: 330s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 330s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 330s 330s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 330s 330s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 330s 330s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 330s 330s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 330s 330s 330s molelist = list() 330s dmin = ciffile['_geom.bond_distance_min'] 330s m = 0 330s n = 0 330s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 330s if m1!=0: 330s continue 330s 330s m = drel_runtime.aug_add(m,1) 330s 330s n = drel_runtime.aug_add(n,1) 330s 330s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 330s 330s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 330s 330s while True: 330s connect = "no" 330s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 330s if m2!=m: 330s continue 330s 330s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 330s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 330s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_space_group_symop.id'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range2 = range(len(ciffile[__pycitems[0]])) 330s for ns in __loop_range2: 330s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 330s bxyz,tran = Closest( axyz,a2,ciffile) 330s 330s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 330s 330s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 330s 330s if d>dmin and d %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range1 = range(len(ciffile[__pycitems[0]])) 330s for i in __loop_range1: 330s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 330s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range2 = range(len(ciffile[__pycitems[0]])) 330s for j in __loop_range2: 330s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 330s continue 330s 330s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 330s 330s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 330s continue 330s 330s 330s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 330s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 330s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 330s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 330s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 330s 330s 330s 330s 330s 330s 330s Target id: _cell.reciprocal_orthogonal_matrix 330s Target id: _cell.vector_b 330s Target id: _atom_site.site_symmetry_multiplicity 330s Found explicit loop category alias: a for atom_site 330s Target id: _refln.sin_theta_over_lambda 330s Found explicit loop category alias: r for refln 330s Target id: _refln.f_complex 330s Found explicit loop category alias: r for refln 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_type_scat 330s Target id: _diffrn_reflns_transf_matrix.tij 330s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 330s Target id: _cell.convert_uiso_to_uij 330s Found explicit loop category alias: c for cell 330s Target id: _geom_angle.value 330s Found explicit loop category alias: a for geom_angle 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _atom_sites_cartn_transform.mat_13 330s Target id: _cell.volume 330s Found explicit loop category alias: c for cell 330s Target id: _geom_hbond.angle_dha 330s Found explicit loop category alias: a for geom_hbond 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _diffrn_reflns.limit_max 330s Found explicit loop category alias: t for diffrn_reflns 330s Target id: _cell.vector_a 330s Target id: _cell.reciprocal_angle_gamma 330s Found explicit loop category alias: c for cell 330s Target id: _atom_sites_cartn_transform.mat_12 330s Target id: _exptl_crystal_face.hkl 330s Found explicit loop category alias: f for exptl_crystal_face 330s Target id: _refine_diff.density_min 330s Target id: _reflns.limit_min 330s Found explicit loop category alias: t for reflns 330s Target id: _space_group_symop.seitz_matrix 330s Target id: _diffrn_orient_matrix.ubij 330s Found explicit loop category alias: o for diffrn_orient_matrix 330s Target id: _geom_contact.distance 330s Found explicit loop category alias: c for geom_contact 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _cell.reciprocal_length_a 330s Target id: _model_site.type_symbol 330s Target id: _cell.reciprocal_metric_tensor 330s Found explicit loop category alias: c for cell 330s Target id: _cell_measurement_refln.hkl 330s Found explicit loop category alias: c for cell_measurement_refln 330s Target id: _atom_type_scat.cromer_mann_coeffs 330s Found explicit loop category alias: t for atom_type_scat 330s Target id: _refln.intensity_calc 330s Target id: _atom_site.type_symbol 330s Target id: _reflns.limit_max 330s Found explicit loop category alias: t for reflns 330s Target id: _refine_diff.density_max 330s Target id: _diffrn_refln.hkl 330s Found explicit loop category alias: a for diffrn_refln 330s Target id: _atom_type.key 330s Target id: _refln.form_factor_table 330s Found explicit loop category alias: r for refln 330s Target id: _atom_sites_cartn_transform.mat_11 330s Target id: _cell.vector_c 330s Target id: _refln.f_squared_meas 330s Target id: _refine_ls.f_calc_precision 330s Target id: _space_group_symop.id 330s Target id: _exptl_crystal.f_000 330s Target id: _atom_type_scat.dispersion 330s Found explicit loop category alias: s for atom_type_scat 330s Target id: _cell.convert_uij_to_betaij 330s Found explicit loop category alias: c for cell 330s Target id: _cell.reciprocal_vector_b 330s Found explicit loop category alias: c for cell 330s Target id: _refln.hkl 330s Found explicit loop category alias: r for refln 330s Target id: _cell.reciprocal_length_b 330s Target id: _atom_sites_cartn_transform.mat_32 330s Target id: _refln.phase_calc 330s Target id: _model_site.cartn_xyz 330s Found explicit loop category alias: m for model_site 330s Target id: _refln.b_meas 330s Target id: _atom_site.tensor_beta 330s Found explicit loop category alias: a for atom_site 330s Target id: _space_group.multiplicity 330s Target id: geom_angle 330s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 330s dmin = ciffile['_geom.bond_distance_min'] 330s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range1 = range(len(ciffile[__pycitems[0]])) 330s for i in __loop_range1: 330s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 330s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range2 = range(len(ciffile[__pycitems[0]])) 330s for j in __loop_range2: 330s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 330s continue 330s 330s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 330s 330s d1 = numpy.linalg.norm( v1) 330s 330s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 330s continue 330s 330s 330s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 330s 330s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range3 = range(len(ciffile[__pycitems[0]])) 330s __loop_range3 = [a for a in __loop_range3 if a > j] 330s for k in __loop_range3: 330s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 330s continue 330s 330s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 330s 330s d2 = numpy.linalg.norm( v2) 330s 330s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 330s continue 330s 330s 330s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 330s 330s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 330s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 330s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 330s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 330s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 330s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 330s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 330s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 330s 330s 330s 330s 330s 330s 330s 330s 330s Target id: _cell.reciprocal_vector_c 330s Found explicit loop category alias: c for cell 330s Target id: _cell.reciprocal_vector_a 330s Found explicit loop category alias: c for cell 330s Target id: _refln.f_meas 330s Target id: _atom_sites_cartn_transform.mat_22 330s Target id: _refln.f_squared_calc 330s Target id: _cell.atomic_mass 330s Target id: _geom_bond.distance 330s Found explicit loop category alias: b for geom_bond 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _atom_sites_fract_transform.matrix 330s Found explicit loop category alias: a for atom_sites_fract_transform 330s Target id: _cell.reciprocal_length_c 330s Target id: atom_type 330s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 330s typelist = list() 330s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_atom_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range1 = range(len(ciffile[__pycitems[0]])) 330s for __pi1 in __loop_range1: 330s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 330s if type not in typelist: 330s typelist = drel_runtime.aug_append(typelist,type) 330s 330s 330s 330s for type in copy(typelist): 330s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 330s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 330s 330s 330s 330s Target id: _cell.reciprocal_angle_alpha 330s Found explicit loop category alias: c for cell 330s Target id: _exptl_crystal.colour 330s Target id: _refln.f_squared_meas_su 330s Target id: _space_group_symop.r 330s Target id: _model_site.fract_xyz 330s Found explicit loop category alias: m for model_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _space_group.crystal_system 330s Target id: _atom_type_scat.hi_ang_fox_coeffs 330s Found explicit loop category alias: t for atom_type_scat 330s Target id: _refln.f_meas_su 330s Target id: _diffrn_orient_refln.hkl 330s Found explicit loop category alias: a for diffrn_orient_refln 330s Target id: geom_contact 330s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 330s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range1 = range(len(ciffile[__pycitems[0]])) 330s for __pi1 in __loop_range1: 330s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 330s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 330s 330s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range2 = range(len(ciffile[__pycitems[0]])) 330s for __pi2 in __loop_range2: 330s if ciffile["_model_site.symop"][__pi2]!='1_555': 330s continue 330s 330s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 330s 330s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 330s 330s label = ciffile["_model_site.label"][__pi2] 330s 330s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_space_group_symop.id'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range3 = range(len(ciffile[__pycitems[0]])) 330s for ns in __loop_range3: 330s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 330s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 330s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 330s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 330s tran = list( StarList([i,j,k])) 330s bxyz = drel_runtime.drel_add(axyz,tran) 330s 330s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 330s 330s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 330s 330s if dradc: 330s continue 330s 330s 330s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 330s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 330s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 330s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 330s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 330s 330s 330s 330s 330s 330s 330s 330s 330s 330s 330s 330s 330s Target id: _atom_sites_cartn_transform.mat_21 330s Target id: _refln.a_meas 330s Target id: _atom_site_aniso.matrix_b 330s Found explicit loop category alias: a for atom_site_aniso 330s Target id: _geom_hbond.distance_da 330s Found explicit loop category alias: g for geom_hbond 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _atom_type.number_in_cell 330s Found explicit loop category alias: t for atom_type 330s Target id: _refln.f_calc 330s Target id: _space_group_symop.rt 330s Target id: _reflns_shell.d_res_limits 330s Found explicit loop category alias: s for reflns_shell 330s Target id: _geom_hbond.distance_ha 330s Found explicit loop category alias: g for geom_hbond 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _model_site.radius_bond 330s Found explicit loop category alias: m for model_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_type 330s Target id: _model_site.adp_matrix_beta 330s Found explicit loop category alias: m for model_site 330s Set sub_subject to atom_site 330s Set sub_subject to space_group_symop 330s Target id: _cell.orthogonal_matrix 330s Found explicit loop category alias: c for cell 330s Target id: _exptl_crystal.density_diffrn 330s Target id: _model_site.adp_eigen_system 330s Target id: _refine_diff.density_rms 330s Target id: geom_torsion 330s Syntax error at position 1410, line 77953 token =, value = 330s Surrounding text: .atom_site_label_1 = m1.label 330s .atom_site_label_2 *= m2.label 330s .atom_site_label_3 = m3.label 330s 330s Syntax error in method for geom_torsion; leaving as is 330s ("", 'SyntaxError()') 330s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 330s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 330s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 330s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 330s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 330s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 330s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 330s tok = call_errorfunc(self.errorfunc, errtoken, self) 330s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 330s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 330s r = errorfunc(token) 330s ^^^^^^^^^^^^^^^^ 330s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 330s raise SyntaxError 330s None 330s Target id: _atom_site.cartn_xyz 330s Found explicit loop category alias: a for atom_site 330s Target id: _atom_site_aniso.type_symbol 330s Target id: _atom_site_aniso.matrix_u 330s Found explicit loop category alias: a for atom_site_aniso 330s Target id: _atom_sites_cartn_transform.mat_31 330s Target id: _atom_type_scat.dispersion_real 330s Found explicit loop category alias: q for atom_type_scat 330s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 330s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 330s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 330s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 330s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 330s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 330s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 330s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 330s def SymLat (s,ciffile): 330s if s[0]==' ': 330s v = StarList([5,5,5]) 330s 330s else: 330s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 330s 330s SymLat = numpy.subtract(v,5) 330s 330s 330s return SymLat 330s 330s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 330s def SeitzFromJones (j,ciffile): 330s joneschrs = "123456xyz/,+- " 330s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 330s 330s axis = 0 330s 330s sign = 1 330s 330s inum = 0 330s 330s for i in range(0,numpy.subtract(len( j),1)+1,1): 330s c = j[i] 330s if c not in joneschrs: 330s print( 'illegal char in symmetry xyz') 330s 330s 330s if c==' ': 330s continue 330s 330s 330s if c==',': 330s axis = drel_runtime.aug_add(axis,1) 330s inum = 0 330s 330s sign = 1 330s 330s 330s elif c=='+': 330s sign = drel_runtime.drel_dot(+1,1) 330s 330s elif c=='-': 330s sign = drel_runtime.drel_dot(-1,1) 330s 330s elif c=='x': 330s s[axis,0] = sign 330s 330s elif c=='y': 330s s[axis,1] = sign 330s 330s elif c=='z': 330s s[axis,2] = sign 330s 330s else: 330s if inum==0: 330s m = int( c) 330s 330s if inum==1 and c!='/': 330s print( 'illegal num in symmetry xyz') 330s 330s 330s if inum==2: 330s n = int( c) 330s if n==5: 330s print( 'illegal translation in symmetry xyz') 330s 330s 330s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 330s 330s sign = 1 330s 330s 330s 330s inum = drel_runtime.aug_add(inum,1) 330s 330s 330s 330s 330s 330s SeitzFromJones = s 330s 330s 330s return SeitzFromJones 332s .s 332s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 332s def Closest (v,w,ciffile): 332s d = numpy.subtract(v,w) 332s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 332s 332s Closest = list( [drel_runtime.drel_add(v,t),t]) 332s 332s 332s return Closest 332s 332s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 332s def Symop (n,t,ciffile): 332s d = drel_runtime.drel_add(t,5) 332s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 332s 332s 332s return Symop 332s 332s Set sub_subject to space_group_symop 332s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 332s def SymEquiv (c,x,ciffile): 332s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 332s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 332s 332s 332s return SymEquiv 332s 332s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 332s def AtomType (s,ciffile): 332s m = len( s) 332s n = 1 332s 332s if m>1 and s[1] not in '0123456789': 332s n = 2 332s 332s 332s if m>2 and s[2] in '+-': 332s n = 3 332s 332s 332s if m>3 and s[3] in '+-': 332s n = 4 332s 332s 332s AtomType = s[0:n] 332s 332s 332s return AtomType 332s 332s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 332s def SymKey (s,ciffile): 332s if s=='.': 332s n = 1 332s 332s else: 332s n = int( s[0]) 332s 332s SymKey = n 332s 332s 332s return SymKey 332s 332s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 332s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 332s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 332s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 332s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 332s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 332s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 332s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 332s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 332s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 332s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 332s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 332s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 332s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 332s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 332s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 332s CIF_CORE3.0.06 is a DDLm dictionary 332s Import mode All applied to following frames 332s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 332s TEMPL_ATTR1.4.08 is a DDLm dictionary 332s Import mode All applied to following frames 332s [] 332s Loopable cats:[] 332s Expansion list:{} 332s Expansion cat/obj values: {} 332s Keys for categories{} 332s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 332s COM_VAL1.4.05 is a DDLm dictionary 332s Import mode All applied to following frames 332s [] 332s Loopable cats:[] 332s Expansion list:{} 332s Expansion cat/obj values: {} 332s Keys for categories{} 332s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 332s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 332s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 332s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 333s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 333s Doing full dictionary initialisation 333s Target id: _model_site.radius_contact 333s Found explicit loop category alias: m for model_site 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_type 333s Target id: _cell.metric_tensor 333s Found explicit loop category alias: c for cell 333s Target id: _refln.b_calc 333s Target id: _geom_hbond.distance_dh 333s Found explicit loop category alias: g for geom_hbond 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_site 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_site 333s Target id: model_site 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_type 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_type 333s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 333s atomlist = list() 333s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 333s print('names in cat = %s' % repr(__pyallitems)) 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('names in cat -> %s' % repr(__pycitems)) 333s if len(__pycitems)==0: 333s __pydummy = ciffile['_atom_site.label'] 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('After category creation, names in cat ->' + repr(__pycitems)) 333s 333s __loop_range1 = range(len(ciffile[__pycitems[0]])) 333s for __pi1 in __loop_range1: 333s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 333s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 333s 333s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 333s 333s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 333s 333s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 333s 333s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 333s 333s 333s molelist = list() 333s dmin = ciffile['_geom.bond_distance_min'] 333s m = 0 333s n = 0 333s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 333s if m1!=0: 333s continue 333s 333s m = drel_runtime.aug_add(m,1) 333s 333s n = drel_runtime.aug_add(n,1) 333s 333s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 333s 333s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 333s 333s while True: 333s connect = "no" 333s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 333s if m2!=m: 333s continue 333s 333s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 333s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 333s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 333s print('names in cat = %s' % repr(__pyallitems)) 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('names in cat -> %s' % repr(__pycitems)) 333s if len(__pycitems)==0: 333s __pydummy = ciffile['_space_group_symop.id'] 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('After category creation, names in cat ->' + repr(__pycitems)) 333s 333s __loop_range2 = range(len(ciffile[__pycitems[0]])) 333s for ns in __loop_range2: 333s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 333s bxyz,tran = Closest( axyz,a2,ciffile) 333s 333s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 333s 333s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 333s 333s if d>dmin and d %s' % repr(__pycitems)) 333s if len(__pycitems)==0: 333s __pydummy = ciffile['_model_site.label'] 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('After category creation, names in cat ->' + repr(__pycitems)) 333s 333s __loop_range1 = range(len(ciffile[__pycitems[0]])) 333s for i in __loop_range1: 333s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 333s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 333s print('names in cat = %s' % repr(__pyallitems)) 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('names in cat -> %s' % repr(__pycitems)) 333s if len(__pycitems)==0: 333s __pydummy = ciffile['_model_site.label'] 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('After category creation, names in cat ->' + repr(__pycitems)) 333s 333s __loop_range2 = range(len(ciffile[__pycitems[0]])) 333s for j in __loop_range2: 333s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 333s continue 333s 333s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 333s 333s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 333s continue 333s 333s 333s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 333s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 333s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 333s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 333s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 333s 333s 333s 333s 333s 333s 333s Target id: _cell.reciprocal_orthogonal_matrix 333s Target id: _cell.vector_b 333s Target id: _atom_site.site_symmetry_multiplicity 333s Found explicit loop category alias: a for atom_site 333s Target id: _refln.sin_theta_over_lambda 333s Found explicit loop category alias: r for refln 333s Target id: _refln.f_complex 333s Found explicit loop category alias: r for refln 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_type_scat 333s Target id: _diffrn_reflns_transf_matrix.tij 333s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 333s Target id: _cell.convert_uiso_to_uij 333s Found explicit loop category alias: c for cell 333s Target id: _geom_angle.value 333s Found explicit loop category alias: a for geom_angle 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_site 333s Target id: _atom_sites_cartn_transform.mat_13 333s Target id: _cell.volume 333s Found explicit loop category alias: c for cell 333s Target id: _geom_hbond.angle_dha 333s Found explicit loop category alias: a for geom_hbond 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_site 333s Target id: _diffrn_reflns.limit_max 333s Found explicit loop category alias: t for diffrn_reflns 333s Target id: _cell.vector_a 333s Target id: _cell.reciprocal_angle_gamma 333s Found explicit loop category alias: c for cell 333s Target id: _atom_sites_cartn_transform.mat_12 333s Target id: _exptl_crystal_face.hkl 333s Found explicit loop category alias: f for exptl_crystal_face 333s Target id: _refine_diff.density_min 333s Target id: _reflns.limit_min 333s Found explicit loop category alias: t for reflns 333s Target id: _space_group_symop.seitz_matrix 333s Target id: _diffrn_orient_matrix.ubij 333s Found explicit loop category alias: o for diffrn_orient_matrix 333s Target id: _geom_contact.distance 333s Found explicit loop category alias: c for geom_contact 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_site 333s Target id: _cell.reciprocal_length_a 333s Target id: _model_site.type_symbol 333s Target id: _cell.reciprocal_metric_tensor 333s Found explicit loop category alias: c for cell 333s Target id: _cell_measurement_refln.hkl 333s Found explicit loop category alias: c for cell_measurement_refln 333s Target id: _atom_type_scat.cromer_mann_coeffs 333s Found explicit loop category alias: t for atom_type_scat 333s Target id: _refln.intensity_calc 333s Target id: _atom_site.type_symbol 333s Target id: _reflns.limit_max 333s Found explicit loop category alias: t for reflns 333s Target id: _refine_diff.density_max 333s Target id: _diffrn_refln.hkl 333s Found explicit loop category alias: a for diffrn_refln 333s Target id: _atom_type.key 333s Target id: _refln.form_factor_table 333s Found explicit loop category alias: r for refln 333s Target id: _atom_sites_cartn_transform.mat_11 333s Target id: _cell.vector_c 333s Target id: _refln.f_squared_meas 333s Target id: _refine_ls.f_calc_precision 333s Target id: _space_group_symop.id 333s Target id: _exptl_crystal.f_000 333s Target id: _atom_type_scat.dispersion 333s Found explicit loop category alias: s for atom_type_scat 333s Target id: _cell.convert_uij_to_betaij 333s Found explicit loop category alias: c for cell 333s Target id: _cell.reciprocal_vector_b 333s Found explicit loop category alias: c for cell 333s Target id: _refln.hkl 333s Found explicit loop category alias: r for refln 333s Target id: _cell.reciprocal_length_b 333s Target id: _atom_sites_cartn_transform.mat_32 333s Target id: _refln.phase_calc 333s Target id: _model_site.cartn_xyz 333s Found explicit loop category alias: m for model_site 333s Target id: _refln.b_meas 333s Target id: _atom_site.tensor_beta 333s Found explicit loop category alias: a for atom_site 333s Target id: _space_group.multiplicity 333s Target id: geom_angle 333s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 333s dmin = ciffile['_geom.bond_distance_min'] 333s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 333s print('names in cat = %s' % repr(__pyallitems)) 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('names in cat -> %s' % repr(__pycitems)) 333s if len(__pycitems)==0: 333s __pydummy = ciffile['_model_site.label'] 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('After category creation, names in cat ->' + repr(__pycitems)) 333s 333s __loop_range1 = range(len(ciffile[__pycitems[0]])) 333s for i in __loop_range1: 333s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 333s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 333s print('names in cat = %s' % repr(__pyallitems)) 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('names in cat -> %s' % repr(__pycitems)) 333s if len(__pycitems)==0: 333s __pydummy = ciffile['_model_site.label'] 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('After category creation, names in cat ->' + repr(__pycitems)) 333s 333s __loop_range2 = range(len(ciffile[__pycitems[0]])) 333s for j in __loop_range2: 333s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 333s continue 333s 333s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 333s 333s d1 = numpy.linalg.norm( v1) 333s 333s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 333s continue 333s 333s 333s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 333s 333s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 333s print('names in cat = %s' % repr(__pyallitems)) 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('names in cat -> %s' % repr(__pycitems)) 333s if len(__pycitems)==0: 333s __pydummy = ciffile['_model_site.label'] 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('After category creation, names in cat ->' + repr(__pycitems)) 333s 333s __loop_range3 = range(len(ciffile[__pycitems[0]])) 333s __loop_range3 = [a for a in __loop_range3 if a > j] 333s for k in __loop_range3: 333s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 333s continue 333s 333s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 333s 333s d2 = numpy.linalg.norm( v2) 333s 333s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 333s continue 333s 333s 333s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 333s 333s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 333s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 333s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 333s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 333s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 333s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 333s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 333s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 333s 333s 333s 333s 333s 333s 333s 333s 333s Target id: _cell.reciprocal_vector_c 333s Found explicit loop category alias: c for cell 333s Target id: _cell.reciprocal_vector_a 333s Found explicit loop category alias: c for cell 333s Target id: _refln.f_meas 333s Target id: _atom_sites_cartn_transform.mat_22 333s Target id: _refln.f_squared_calc 333s Target id: _cell.atomic_mass 333s Target id: _geom_bond.distance 333s Found explicit loop category alias: b for geom_bond 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_site 333s Target id: _atom_sites_fract_transform.matrix 333s Found explicit loop category alias: a for atom_sites_fract_transform 333s Target id: _cell.reciprocal_length_c 333s Target id: atom_type 333s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 333s typelist = list() 333s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 333s print('names in cat = %s' % repr(__pyallitems)) 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('names in cat -> %s' % repr(__pycitems)) 333s if len(__pycitems)==0: 333s __pydummy = ciffile['_atom_site.label'] 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('After category creation, names in cat ->' + repr(__pycitems)) 333s 333s __loop_range1 = range(len(ciffile[__pycitems[0]])) 333s for __pi1 in __loop_range1: 333s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 333s if type not in typelist: 333s typelist = drel_runtime.aug_append(typelist,type) 333s 333s 333s 333s for type in copy(typelist): 333s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 333s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 333s 333s 333s 333s Target id: _cell.reciprocal_angle_alpha 333s Found explicit loop category alias: c for cell 333s Target id: _exptl_crystal.colour 333s Target id: _refln.f_squared_meas_su 333s Target id: _space_group_symop.r 333s Target id: _model_site.fract_xyz 333s Found explicit loop category alias: m for model_site 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_site 333s Target id: _space_group.crystal_system 333s Target id: _atom_type_scat.hi_ang_fox_coeffs 333s Found explicit loop category alias: t for atom_type_scat 333s Target id: _refln.f_meas_su 333s Target id: _diffrn_orient_refln.hkl 333s Found explicit loop category alias: a for diffrn_orient_refln 333s Target id: geom_contact 333s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 333s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 333s print('names in cat = %s' % repr(__pyallitems)) 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('names in cat -> %s' % repr(__pycitems)) 333s if len(__pycitems)==0: 333s __pydummy = ciffile['_model_site.label'] 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('After category creation, names in cat ->' + repr(__pycitems)) 333s 333s __loop_range1 = range(len(ciffile[__pycitems[0]])) 333s for __pi1 in __loop_range1: 333s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 333s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 333s 333s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 333s print('names in cat = %s' % repr(__pyallitems)) 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('names in cat -> %s' % repr(__pycitems)) 333s if len(__pycitems)==0: 333s __pydummy = ciffile['_model_site.label'] 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('After category creation, names in cat ->' + repr(__pycitems)) 333s 333s __loop_range2 = range(len(ciffile[__pycitems[0]])) 333s for __pi2 in __loop_range2: 333s if ciffile["_model_site.symop"][__pi2]!='1_555': 333s continue 333s 333s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 333s 333s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 333s 333s label = ciffile["_model_site.label"][__pi2] 333s 333s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 333s print('names in cat = %s' % repr(__pyallitems)) 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('names in cat -> %s' % repr(__pycitems)) 333s if len(__pycitems)==0: 333s __pydummy = ciffile['_space_group_symop.id'] 333s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 333s print('After category creation, names in cat ->' + repr(__pycitems)) 333s 333s __loop_range3 = range(len(ciffile[__pycitems[0]])) 333s for ns in __loop_range3: 333s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 333s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 333s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 333s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 333s tran = list( StarList([i,j,k])) 333s bxyz = drel_runtime.drel_add(axyz,tran) 333s 333s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 333s 333s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 333s 333s if dradc: 333s continue 333s 333s 333s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 333s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 333s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 333s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 333s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 333s 333s 333s 333s 333s 333s 333s 333s 333s 333s 333s 333s 333s Target id: _atom_sites_cartn_transform.mat_21 333s Target id: _refln.a_meas 333s Target id: _atom_site_aniso.matrix_b 333s Found explicit loop category alias: a for atom_site_aniso 333s Target id: _geom_hbond.distance_da 333s Found explicit loop category alias: g for geom_hbond 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_site 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_site 333s Target id: _atom_type.number_in_cell 333s Found explicit loop category alias: t for atom_type 333s Target id: _refln.f_calc 333s Target id: _space_group_symop.rt 333s Target id: _reflns_shell.d_res_limits 333s Found explicit loop category alias: s for reflns_shell 333s Target id: _geom_hbond.distance_ha 333s Found explicit loop category alias: g for geom_hbond 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_site 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_site 333s Target id: _model_site.radius_bond 333s Found explicit loop category alias: m for model_site 333s Found category used as item tag: subscribing 333s Set sub_subject to atom_type 333s Target id: _model_site.adp_matrix_beta 333s Found explicit loop category alias: m for model_site 333s Set sub_subject to atom_site 333s Set sub_subject to space_group_symop 333s Target id: _cell.orthogonal_matrix 333s Found explicit loop category alias: c for cell 333s Target id: _exptl_crystal.density_diffrn 333s Target id: _model_site.adp_eigen_system 333s Target id: _refine_diff.density_rms 333s Target id: geom_torsion 333s Syntax error at position 1410, line 84007 token =, value = 333s Surrounding text: .atom_site_label_1 = m1.label 333s .atom_site_label_2 *= m2.label 333s .atom_site_label_3 = m3.label 333s 333s Syntax error in method for geom_torsion; leaving as is 333s ("", 'SyntaxError()') 333s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 333s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 333s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 333s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 333s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 333s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 333s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 333s tok = call_errorfunc(self.errorfunc, errtoken, self) 333s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 333s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 333s r = errorfunc(token) 333s ^^^^^^^^^^^^^^^^ 333s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 333s raise SyntaxError 333s None 333s Target id: _atom_site.cartn_xyz 333s Found explicit loop category alias: a for atom_site 333s Target id: _atom_site_aniso.type_symbol 333s Target id: _atom_site_aniso.matrix_u 333s Found explicit loop category alias: a for atom_site_aniso 333s Target id: _atom_sites_cartn_transform.mat_31 333s Target id: _atom_type_scat.dispersion_real 333s Found explicit loop category alias: q for atom_type_scat 333s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 333s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 333s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 333s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 333s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 333s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 333s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 333s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 333s def SymLat (s,ciffile): 333s if s[0]==' ': 333s v = StarList([5,5,5]) 333s 333s else: 333s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 333s 333s SymLat = numpy.subtract(v,5) 333s 333s 333s return SymLat 333s 333s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 333s def SeitzFromJones (j,ciffile): 333s joneschrs = "123456xyz/,+- " 333s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 333s 333s axis = 0 333s 333s sign = 1 333s 333s inum = 0 333s 333s for i in range(0,numpy.subtract(len( j),1)+1,1): 333s c = j[i] 333s if c not in joneschrs: 333s print( 'illegal char in symmetry xyz') 333s 333s 333s if c==' ': 333s continue 333s 333s 333s if c==',': 333s axis = drel_runtime.aug_add(axis,1) 333s inum = 0 333s 333s sign = 1 333s 333s 333s elif c=='+': 333s sign = drel_runtime.drel_dot(+1,1) 333s 333s elif c=='-': 333s sign = drel_runtime.drel_dot(-1,1) 333s 333s elif c=='x': 333s s[axis,0] = sign 333s 333s elif c=='y': 333s s[axis,1] = sign 333s 333s elif c=='z': 333s s[axis,2] = sign 333s 333s else: 333s if inum==0: 333s m = int( c) 333s 333s if inum==1 and c!='/': 333s print( 'illegal num in symmetry xyz') 333s 333s 333s if inum==2: 333s n = int( c) 333s if n==5: 333s print( 'illegal translation in symmetry xyz') 333s 333s 333s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 333s 333s sign = 1 333s 333s 333s 333s inum = drel_runtime.aug_add(inum,1) 333s 333s 333s 333s 333s 333s SeitzFromJones = s 333s 333s 333s return SeitzFromJones 334s . 334s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 334s def Closest (v,w,ciffile): 334s d = numpy.subtract(v,w) 334s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 334s 334s Closest = list( [drel_runtime.drel_add(v,t),t]) 334s 334s 334s return Closest 334s 334s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 334s def Symop (n,t,ciffile): 334s d = drel_runtime.drel_add(t,5) 334s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 334s 334s 334s return Symop 334s 334s Set sub_subject to space_group_symop 334s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 334s def SymEquiv (c,x,ciffile): 334s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 334s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 334s 334s 334s return SymEquiv 334s 334s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 334s def AtomType (s,ciffile): 334s m = len( s) 334s n = 1 334s 334s if m>1 and s[1] not in '0123456789': 334s n = 2 334s 334s 334s if m>2 and s[2] in '+-': 334s n = 3 334s 334s 334s if m>3 and s[3] in '+-': 334s n = 4 334s 334s 334s AtomType = s[0:n] 334s 334s 334s return AtomType 334s 334s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 334s def SymKey (s,ciffile): 334s if s=='.': 334s n = 1 334s 334s else: 334s n = int( s[0]) 334s 334s SymKey = n 334s 334s 334s return SymKey 334s 334s All recursive calls will set allow_defaults to False 334s Recursion watch: call stack: ['_atom_type.radius_bond'] 334s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 334s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 334s All recursive calls will set allow_defaults to True 334s Recursion watch: call stack: ['_atom_type.radius_bond'] 334s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 334s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 334s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 334s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 334s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 334s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 334s Turning [0.74, 0.77, 0.37] into string 334s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 334s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 334s CIF_CORE3.0.06 is a DDLm dictionary 334s Import mode All applied to following frames 335s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 335s TEMPL_ATTR1.4.08 is a DDLm dictionary 335s Import mode All applied to following frames 335s [] 335s Loopable cats:[] 335s Expansion list:{} 335s Expansion cat/obj values: {} 335s Keys for categories{} 335s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 335s COM_VAL1.4.05 is a DDLm dictionary 335s Import mode All applied to following frames 335s [] 335s Loopable cats:[] 335s Expansion list:{} 335s Expansion cat/obj values: {} 335s Keys for categories{} 335s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 335s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 335s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 335s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 335s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 335s Doing full dictionary initialisation 335s Target id: _model_site.radius_contact 335s Found explicit loop category alias: m for model_site 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_type 335s Target id: _cell.metric_tensor 335s Found explicit loop category alias: c for cell 335s Target id: _refln.b_calc 335s Target id: _geom_hbond.distance_dh 335s Found explicit loop category alias: g for geom_hbond 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: model_site 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_type 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_type 335s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 335s atomlist = list() 335s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_atom_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range1 = range(len(ciffile[__pycitems[0]])) 335s for __pi1 in __loop_range1: 335s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 335s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 335s 335s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 335s 335s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 335s 335s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 335s 335s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 335s 335s 335s molelist = list() 335s dmin = ciffile['_geom.bond_distance_min'] 335s m = 0 335s n = 0 335s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 335s if m1!=0: 335s continue 335s 335s m = drel_runtime.aug_add(m,1) 335s 335s n = drel_runtime.aug_add(n,1) 335s 335s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 335s 335s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 335s 335s while True: 335s connect = "no" 335s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 335s if m2!=m: 335s continue 335s 335s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 335s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 335s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_space_group_symop.id'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range2 = range(len(ciffile[__pycitems[0]])) 335s for ns in __loop_range2: 335s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 335s bxyz,tran = Closest( axyz,a2,ciffile) 335s 335s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 335s 335s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 335s 335s if d>dmin and d %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range1 = range(len(ciffile[__pycitems[0]])) 335s for i in __loop_range1: 335s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 335s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range2 = range(len(ciffile[__pycitems[0]])) 335s for j in __loop_range2: 335s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 335s continue 335s 335s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 335s 335s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 335s continue 335s 335s 335s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 335s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 335s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 335s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 335s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 335s 335s 335s 335s 335s 335s 335s Target id: _cell.reciprocal_orthogonal_matrix 335s Target id: _cell.vector_b 335s Target id: _atom_site.site_symmetry_multiplicity 335s Found explicit loop category alias: a for atom_site 335s Target id: _refln.sin_theta_over_lambda 335s Found explicit loop category alias: r for refln 335s Target id: _refln.f_complex 335s Found explicit loop category alias: r for refln 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_type_scat 335s Target id: _diffrn_reflns_transf_matrix.tij 335s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 335s Target id: _cell.convert_uiso_to_uij 335s Found explicit loop category alias: c for cell 335s Target id: _geom_angle.value 335s Found explicit loop category alias: a for geom_angle 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _atom_sites_cartn_transform.mat_13 335s Target id: _cell.volume 335s Found explicit loop category alias: c for cell 335s Target id: _geom_hbond.angle_dha 335s Found explicit loop category alias: a for geom_hbond 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _diffrn_reflns.limit_max 335s Found explicit loop category alias: t for diffrn_reflns 335s Target id: _cell.vector_a 335s Target id: _cell.reciprocal_angle_gamma 335s Found explicit loop category alias: c for cell 335s Target id: _atom_sites_cartn_transform.mat_12 335s Target id: _exptl_crystal_face.hkl 335s Found explicit loop category alias: f for exptl_crystal_face 335s Target id: _refine_diff.density_min 335s Target id: _reflns.limit_min 335s Found explicit loop category alias: t for reflns 335s Target id: _space_group_symop.seitz_matrix 335s Target id: _diffrn_orient_matrix.ubij 335s Found explicit loop category alias: o for diffrn_orient_matrix 335s Target id: _geom_contact.distance 335s Found explicit loop category alias: c for geom_contact 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _cell.reciprocal_length_a 335s Target id: _model_site.type_symbol 335s Target id: _cell.reciprocal_metric_tensor 335s Found explicit loop category alias: c for cell 335s Target id: _cell_measurement_refln.hkl 335s Found explicit loop category alias: c for cell_measurement_refln 335s Target id: _atom_type_scat.cromer_mann_coeffs 335s Found explicit loop category alias: t for atom_type_scat 335s Target id: _refln.intensity_calc 335s Target id: _atom_site.type_symbol 335s Target id: _reflns.limit_max 335s Found explicit loop category alias: t for reflns 335s Target id: _refine_diff.density_max 335s Target id: _diffrn_refln.hkl 335s Found explicit loop category alias: a for diffrn_refln 335s Target id: _atom_type.key 335s Target id: _refln.form_factor_table 335s Found explicit loop category alias: r for refln 335s Target id: _atom_sites_cartn_transform.mat_11 335s Target id: _cell.vector_c 335s Target id: _refln.f_squared_meas 335s Target id: _refine_ls.f_calc_precision 335s Target id: _space_group_symop.id 335s Target id: _exptl_crystal.f_000 335s Target id: _atom_type_scat.dispersion 335s Found explicit loop category alias: s for atom_type_scat 335s Target id: _cell.convert_uij_to_betaij 335s Found explicit loop category alias: c for cell 335s Target id: _cell.reciprocal_vector_b 335s Found explicit loop category alias: c for cell 335s Target id: _refln.hkl 335s Found explicit loop category alias: r for refln 335s Target id: _cell.reciprocal_length_b 335s Target id: _atom_sites_cartn_transform.mat_32 335s Target id: _refln.phase_calc 335s Target id: _model_site.cartn_xyz 335s Found explicit loop category alias: m for model_site 335s Target id: _refln.b_meas 335s Target id: _atom_site.tensor_beta 335s Found explicit loop category alias: a for atom_site 335s Target id: _space_group.multiplicity 335s Target id: geom_angle 335s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 335s dmin = ciffile['_geom.bond_distance_min'] 335s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range1 = range(len(ciffile[__pycitems[0]])) 335s for i in __loop_range1: 335s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 335s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range2 = range(len(ciffile[__pycitems[0]])) 335s for j in __loop_range2: 335s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 335s continue 335s 335s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 335s 335s d1 = numpy.linalg.norm( v1) 335s 335s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 335s continue 335s 335s 335s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 335s 335s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range3 = range(len(ciffile[__pycitems[0]])) 335s __loop_range3 = [a for a in __loop_range3 if a > j] 335s for k in __loop_range3: 335s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 335s continue 335s 335s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 335s 335s d2 = numpy.linalg.norm( v2) 335s 335s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 335s continue 335s 335s 335s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 335s 335s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 335s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 335s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 335s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 335s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 335s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 335s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 335s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 335s 335s 335s 335s 335s 335s 335s 335s 335s Target id: _cell.reciprocal_vector_c 335s Found explicit loop category alias: c for cell 335s Target id: _cell.reciprocal_vector_a 335s Found explicit loop category alias: c for cell 335s Target id: _refln.f_meas 335s Target id: _atom_sites_cartn_transform.mat_22 335s Target id: _refln.f_squared_calc 335s Target id: _cell.atomic_mass 335s Target id: _geom_bond.distance 335s Found explicit loop category alias: b for geom_bond 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _atom_sites_fract_transform.matrix 335s Found explicit loop category alias: a for atom_sites_fract_transform 335s Target id: _cell.reciprocal_length_c 335s Target id: atom_type 335s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 335s typelist = list() 335s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_atom_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range1 = range(len(ciffile[__pycitems[0]])) 335s for __pi1 in __loop_range1: 335s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 335s if type not in typelist: 335s typelist = drel_runtime.aug_append(typelist,type) 335s 335s 335s 335s for type in copy(typelist): 335s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 335s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 335s 335s 335s 335s Target id: _cell.reciprocal_angle_alpha 335s Found explicit loop category alias: c for cell 335s Target id: _exptl_crystal.colour 335s Target id: _refln.f_squared_meas_su 335s Target id: _space_group_symop.r 335s Target id: _model_site.fract_xyz 335s Found explicit loop category alias: m for model_site 335s Found category used as item tag: subscribing 335s Set sub_subject to atom_site 335s Target id: _space_group.crystal_system 335s Target id: _atom_type_scat.hi_ang_fox_coeffs 335s Found explicit loop category alias: t for atom_type_scat 335s Target id: _refln.f_meas_su 335s Target id: _diffrn_orient_refln.hkl 335s Found explicit loop category alias: a for diffrn_orient_refln 335s Target id: geom_contact 335s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 335s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range1 = range(len(ciffile[__pycitems[0]])) 335s for __pi1 in __loop_range1: 335s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 335s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 335s 335s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_model_site.label'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range2 = range(len(ciffile[__pycitems[0]])) 335s for __pi2 in __loop_range2: 335s if ciffile["_model_site.symop"][__pi2]!='1_555': 335s continue 335s 335s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 335s 335s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 335s 335s label = ciffile["_model_site.label"][__pi2] 335s 335s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 335s print('names in cat = %s' % repr(__pyallitems)) 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('names in cat -> %s' % repr(__pycitems)) 335s if len(__pycitems)==0: 335s __pydummy = ciffile['_space_group_symop.id'] 335s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 335s print('After category creation, names in cat ->' + repr(__pycitems)) 335s 335s __loop_range3 = range(len(ciffile[__pycitems[0]])) 335s for ns in __loop_range3: 335s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 335s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 335s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 335s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 335s tran = list( StarList([i,j,k])) 335s bxyz = drel_runtime.drel_add(axyz,tran) 335s 335s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 335s 335s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 335s 335s if dradc: 335s continue 335s 335s 335s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 335s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 335s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 335s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 335s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 335s 335s 335s 335s 335s 335s 335s 335s 335s 335s 335s 336s 336s Target id: _atom_sites_cartn_transform.mat_21 336s Target id: _refln.a_meas 336s Target id: _atom_site_aniso.matrix_b 336s Found explicit loop category alias: a for atom_site_aniso 336s Target id: _geom_hbond.distance_da 336s Found explicit loop category alias: g for geom_hbond 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Target id: _atom_type.number_in_cell 336s Found explicit loop category alias: t for atom_type 336s Target id: _refln.f_calc 336s Target id: _space_group_symop.rt 336s Target id: _reflns_shell.d_res_limits 336s Found explicit loop category alias: s for reflns_shell 336s Target id: _geom_hbond.distance_ha 336s Found explicit loop category alias: g for geom_hbond 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Target id: _model_site.radius_bond 336s Found explicit loop category alias: m for model_site 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_type 336s Target id: _model_site.adp_matrix_beta 336s Found explicit loop category alias: m for model_site 336s Set sub_subject to atom_site 336s Set sub_subject to space_group_symop 336s Target id: _cell.orthogonal_matrix 336s Found explicit loop category alias: c for cell 336s Target id: _exptl_crystal.density_diffrn 336s Target id: _model_site.adp_eigen_system 336s Target id: _refine_diff.density_rms 336s Target id: geom_torsion 336s Syntax error at position 1410, line 90061 token =, value = 336s Surrounding text: .atom_site_label_1 = m1.label 336s .atom_site_label_2 *= m2.label 336s .atom_site_label_3 = m3.label 336s 336s Syntax error in method for geom_torsion; leaving as is 336s ("", 'SyntaxError()') 336s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 336s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 336s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 336s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 336s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 336s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 336s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 336s tok = call_errorfunc(self.errorfunc, errtoken, self) 336s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 336s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 336s r = errorfunc(token) 336s ^^^^^^^^^^^^^^^^ 336s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 336s raise SyntaxError 336s None 336s Target id: _atom_site.cartn_xyz 336s Found explicit loop category alias: a for atom_site 336s Target id: _atom_site_aniso.type_symbol 336s Target id: _atom_site_aniso.matrix_u 336s Found explicit loop category alias: a for atom_site_aniso 336s Target id: _atom_sites_cartn_transform.mat_31 336s Target id: _atom_type_scat.dispersion_real 336s Found explicit loop category alias: q for atom_type_scat 336s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 336s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 336s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 336s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 336s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 336s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 336s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 336s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 336s def SymLat (s,ciffile): 336s if s[0]==' ': 336s v = StarList([5,5,5]) 336s 336s else: 336s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 336s 336s SymLat = numpy.subtract(v,5) 336s 336s 336s return SymLat 336s 336s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 336s def SeitzFromJones (j,ciffile): 336s joneschrs = "123456xyz/,+- " 336s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 336s 336s axis = 0 336s 336s sign = 1 336s 336s inum = 0 336s 336s for i in range(0,numpy.subtract(len( j),1)+1,1): 336s c = j[i] 336s if c not in joneschrs: 336s print( 'illegal char in symmetry xyz') 336s 336s 336s if c==' ': 336s continue 336s 336s 336s if c==',': 336s axis = drel_runtime.aug_add(axis,1) 336s inum = 0 336s 336s sign = 1 336s 336s 336s elif c=='+': 336s sign = drel_runtime.drel_dot(+1,1) 336s 336s elif c=='-': 336s sign = drel_runtime.drel_dot(-1,1) 336s 336s elif c=='x': 336s s[axis,0] = sign 336s 336s elif c=='y': 336s s[axis,1] = sign 336s 336s elif c=='z': 336s s[axis,2] = sign 336s 336s else: 336s if inum==0: 336s m = int( c) 336s 336s if inum==1 and c!='/': 336s print( 'illegal num in symmetry xyz') 336s 336s 336s if inum==2: 336s n = int( c) 336s if n==5: 336s print( 'illegal translation in symmetry xyz') 336s 336s 336s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 336s 336s sign = 1 336s 336s 336s 336s inum = drel_runtime.aug_add(inum,1) 336s 336s 336s 336s 336s 336s SeitzFromJones = s 336s 336s 336s return SeitzFromJones 337s . 337s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 337s def Closest (v,w,ciffile): 337s d = numpy.subtract(v,w) 337s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 337s 337s Closest = list( [drel_runtime.drel_add(v,t),t]) 337s 337s 337s return Closest 337s 337s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 337s def Symop (n,t,ciffile): 337s d = drel_runtime.drel_add(t,5) 337s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 337s 337s 337s return Symop 337s 337s Set sub_subject to space_group_symop 337s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 337s def SymEquiv (c,x,ciffile): 337s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 337s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 337s 337s 337s return SymEquiv 337s 337s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 337s def AtomType (s,ciffile): 337s m = len( s) 337s n = 1 337s 337s if m>1 and s[1] not in '0123456789': 337s n = 2 337s 337s 337s if m>2 and s[2] in '+-': 337s n = 3 337s 337s 337s if m>3 and s[3] in '+-': 337s n = 4 337s 337s 337s AtomType = s[0:n] 337s 337s 337s return AtomType 337s 337s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 337s def SymKey (s,ciffile): 337s if s=='.': 337s n = 1 337s 337s else: 337s n = int( s[0]) 337s 337s SymKey = n 337s 337s 337s return SymKey 337s 337s CIF_CORE3.0.06 is a DDLm dictionary 337s Import mode All applied to following frames 337s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 337s TEMPL_ATTR1.4.08 is a DDLm dictionary 337s Import mode All applied to following frames 337s [] 338s Loopable cats:[] 338s Expansion list:{} 338s Expansion cat/obj values: {} 338s Keys for categories{} 338s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 338s COM_VAL1.4.05 is a DDLm dictionary 338s Import mode All applied to following frames 338s [] 338s Loopable cats:[] 338s Expansion list:{} 338s Expansion cat/obj values: {} 338s Keys for categories{} 338s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 338s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 338s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 338s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 338s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 338s Doing full dictionary initialisation 338s Target id: _model_site.radius_contact 338s Found explicit loop category alias: m for model_site 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_type 338s Target id: _cell.metric_tensor 338s Found explicit loop category alias: c for cell 338s Target id: _refln.b_calc 338s Target id: _geom_hbond.distance_dh 338s Found explicit loop category alias: g for geom_hbond 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_site 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_site 338s Target id: model_site 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_type 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_type 338s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 338s atomlist = list() 338s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 338s print('names in cat = %s' % repr(__pyallitems)) 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('names in cat -> %s' % repr(__pycitems)) 338s if len(__pycitems)==0: 338s __pydummy = ciffile['_atom_site.label'] 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('After category creation, names in cat ->' + repr(__pycitems)) 338s 338s __loop_range1 = range(len(ciffile[__pycitems[0]])) 338s for __pi1 in __loop_range1: 338s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 338s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 338s 338s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 338s 338s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 338s 338s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 338s 338s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 338s 338s 338s molelist = list() 338s dmin = ciffile['_geom.bond_distance_min'] 338s m = 0 338s n = 0 338s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 338s if m1!=0: 338s continue 338s 338s m = drel_runtime.aug_add(m,1) 338s 338s n = drel_runtime.aug_add(n,1) 338s 338s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 338s 338s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 338s 338s while True: 338s connect = "no" 338s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 338s if m2!=m: 338s continue 338s 338s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 338s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 338s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 338s print('names in cat = %s' % repr(__pyallitems)) 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('names in cat -> %s' % repr(__pycitems)) 338s if len(__pycitems)==0: 338s __pydummy = ciffile['_space_group_symop.id'] 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('After category creation, names in cat ->' + repr(__pycitems)) 338s 338s __loop_range2 = range(len(ciffile[__pycitems[0]])) 338s for ns in __loop_range2: 338s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 338s bxyz,tran = Closest( axyz,a2,ciffile) 338s 338s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 338s 338s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 338s 338s if d>dmin and d %s' % repr(__pycitems)) 338s if len(__pycitems)==0: 338s __pydummy = ciffile['_model_site.label'] 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('After category creation, names in cat ->' + repr(__pycitems)) 338s 338s __loop_range1 = range(len(ciffile[__pycitems[0]])) 338s for i in __loop_range1: 338s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 338s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 338s print('names in cat = %s' % repr(__pyallitems)) 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('names in cat -> %s' % repr(__pycitems)) 338s if len(__pycitems)==0: 338s __pydummy = ciffile['_model_site.label'] 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('After category creation, names in cat ->' + repr(__pycitems)) 338s 338s __loop_range2 = range(len(ciffile[__pycitems[0]])) 338s for j in __loop_range2: 338s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 338s continue 338s 338s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 338s 338s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 338s continue 338s 338s 338s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 338s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 338s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 338s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 338s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 338s 338s 338s 338s 338s 338s 338s Target id: _cell.reciprocal_orthogonal_matrix 338s Target id: _cell.vector_b 338s Target id: _atom_site.site_symmetry_multiplicity 338s Found explicit loop category alias: a for atom_site 338s Target id: _refln.sin_theta_over_lambda 338s Found explicit loop category alias: r for refln 338s Target id: _refln.f_complex 338s Found explicit loop category alias: r for refln 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_type_scat 338s Target id: _diffrn_reflns_transf_matrix.tij 338s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 338s Target id: _cell.convert_uiso_to_uij 338s Found explicit loop category alias: c for cell 338s Target id: _geom_angle.value 338s Found explicit loop category alias: a for geom_angle 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_site 338s Target id: _atom_sites_cartn_transform.mat_13 338s Target id: _cell.volume 338s Found explicit loop category alias: c for cell 338s Target id: _geom_hbond.angle_dha 338s Found explicit loop category alias: a for geom_hbond 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_site 338s Target id: _diffrn_reflns.limit_max 338s Found explicit loop category alias: t for diffrn_reflns 338s Target id: _cell.vector_a 338s Target id: _cell.reciprocal_angle_gamma 338s Found explicit loop category alias: c for cell 338s Target id: _atom_sites_cartn_transform.mat_12 338s Target id: _exptl_crystal_face.hkl 338s Found explicit loop category alias: f for exptl_crystal_face 338s Target id: _refine_diff.density_min 338s Target id: _reflns.limit_min 338s Found explicit loop category alias: t for reflns 338s Target id: _space_group_symop.seitz_matrix 338s Target id: _diffrn_orient_matrix.ubij 338s Found explicit loop category alias: o for diffrn_orient_matrix 338s Target id: _geom_contact.distance 338s Found explicit loop category alias: c for geom_contact 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_site 338s Target id: _cell.reciprocal_length_a 338s Target id: _model_site.type_symbol 338s Target id: _cell.reciprocal_metric_tensor 338s Found explicit loop category alias: c for cell 338s Target id: _cell_measurement_refln.hkl 338s Found explicit loop category alias: c for cell_measurement_refln 338s Target id: _atom_type_scat.cromer_mann_coeffs 338s Found explicit loop category alias: t for atom_type_scat 338s Target id: _refln.intensity_calc 338s Target id: _atom_site.type_symbol 338s Target id: _reflns.limit_max 338s Found explicit loop category alias: t for reflns 338s Target id: _refine_diff.density_max 338s Target id: _diffrn_refln.hkl 338s Found explicit loop category alias: a for diffrn_refln 338s Target id: _atom_type.key 338s Target id: _refln.form_factor_table 338s Found explicit loop category alias: r for refln 338s Target id: _atom_sites_cartn_transform.mat_11 338s Target id: _cell.vector_c 338s Target id: _refln.f_squared_meas 338s Target id: _refine_ls.f_calc_precision 338s Target id: _space_group_symop.id 338s Target id: _exptl_crystal.f_000 338s Target id: _atom_type_scat.dispersion 338s Found explicit loop category alias: s for atom_type_scat 338s Target id: _cell.convert_uij_to_betaij 338s Found explicit loop category alias: c for cell 338s Target id: _cell.reciprocal_vector_b 338s Found explicit loop category alias: c for cell 338s Target id: _refln.hkl 338s Found explicit loop category alias: r for refln 338s Target id: _cell.reciprocal_length_b 338s Target id: _atom_sites_cartn_transform.mat_32 338s Target id: _refln.phase_calc 338s Target id: _model_site.cartn_xyz 338s Found explicit loop category alias: m for model_site 338s Target id: _refln.b_meas 338s Target id: _atom_site.tensor_beta 338s Found explicit loop category alias: a for atom_site 338s Target id: _space_group.multiplicity 338s Target id: geom_angle 338s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 338s dmin = ciffile['_geom.bond_distance_min'] 338s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 338s print('names in cat = %s' % repr(__pyallitems)) 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('names in cat -> %s' % repr(__pycitems)) 338s if len(__pycitems)==0: 338s __pydummy = ciffile['_model_site.label'] 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('After category creation, names in cat ->' + repr(__pycitems)) 338s 338s __loop_range1 = range(len(ciffile[__pycitems[0]])) 338s for i in __loop_range1: 338s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 338s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 338s print('names in cat = %s' % repr(__pyallitems)) 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('names in cat -> %s' % repr(__pycitems)) 338s if len(__pycitems)==0: 338s __pydummy = ciffile['_model_site.label'] 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('After category creation, names in cat ->' + repr(__pycitems)) 338s 338s __loop_range2 = range(len(ciffile[__pycitems[0]])) 338s for j in __loop_range2: 338s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 338s continue 338s 338s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 338s 338s d1 = numpy.linalg.norm( v1) 338s 338s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 338s continue 338s 338s 338s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 338s 338s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 338s print('names in cat = %s' % repr(__pyallitems)) 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('names in cat -> %s' % repr(__pycitems)) 338s if len(__pycitems)==0: 338s __pydummy = ciffile['_model_site.label'] 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('After category creation, names in cat ->' + repr(__pycitems)) 338s 338s __loop_range3 = range(len(ciffile[__pycitems[0]])) 338s __loop_range3 = [a for a in __loop_range3 if a > j] 338s for k in __loop_range3: 338s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 338s continue 338s 338s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 338s 338s d2 = numpy.linalg.norm( v2) 338s 338s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 338s continue 338s 338s 338s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 338s 338s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 338s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 338s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 338s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 338s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 338s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 338s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 338s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 338s 338s 338s 338s 338s 338s 338s 338s 338s Target id: _cell.reciprocal_vector_c 338s Found explicit loop category alias: c for cell 338s Target id: _cell.reciprocal_vector_a 338s Found explicit loop category alias: c for cell 338s Target id: _refln.f_meas 338s Target id: _atom_sites_cartn_transform.mat_22 338s Target id: _refln.f_squared_calc 338s Target id: _cell.atomic_mass 338s Target id: _geom_bond.distance 338s Found explicit loop category alias: b for geom_bond 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_site 338s Target id: _atom_sites_fract_transform.matrix 338s Found explicit loop category alias: a for atom_sites_fract_transform 338s Target id: _cell.reciprocal_length_c 338s Target id: atom_type 338s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 338s typelist = list() 338s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 338s print('names in cat = %s' % repr(__pyallitems)) 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('names in cat -> %s' % repr(__pycitems)) 338s if len(__pycitems)==0: 338s __pydummy = ciffile['_atom_site.label'] 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('After category creation, names in cat ->' + repr(__pycitems)) 338s 338s __loop_range1 = range(len(ciffile[__pycitems[0]])) 338s for __pi1 in __loop_range1: 338s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 338s if type not in typelist: 338s typelist = drel_runtime.aug_append(typelist,type) 338s 338s 338s 338s for type in copy(typelist): 338s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 338s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 338s 338s 338s 338s Target id: _cell.reciprocal_angle_alpha 338s Found explicit loop category alias: c for cell 338s Target id: _exptl_crystal.colour 338s Target id: _refln.f_squared_meas_su 338s Target id: _space_group_symop.r 338s Target id: _model_site.fract_xyz 338s Found explicit loop category alias: m for model_site 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_site 338s Target id: _space_group.crystal_system 338s Target id: _atom_type_scat.hi_ang_fox_coeffs 338s Found explicit loop category alias: t for atom_type_scat 338s Target id: _refln.f_meas_su 338s Target id: _diffrn_orient_refln.hkl 338s Found explicit loop category alias: a for diffrn_orient_refln 338s Target id: geom_contact 338s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 338s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 338s print('names in cat = %s' % repr(__pyallitems)) 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('names in cat -> %s' % repr(__pycitems)) 338s if len(__pycitems)==0: 338s __pydummy = ciffile['_model_site.label'] 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('After category creation, names in cat ->' + repr(__pycitems)) 338s 338s __loop_range1 = range(len(ciffile[__pycitems[0]])) 338s for __pi1 in __loop_range1: 338s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 338s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 338s 338s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 338s print('names in cat = %s' % repr(__pyallitems)) 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('names in cat -> %s' % repr(__pycitems)) 338s if len(__pycitems)==0: 338s __pydummy = ciffile['_model_site.label'] 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('After category creation, names in cat ->' + repr(__pycitems)) 338s 338s __loop_range2 = range(len(ciffile[__pycitems[0]])) 338s for __pi2 in __loop_range2: 338s if ciffile["_model_site.symop"][__pi2]!='1_555': 338s continue 338s 338s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 338s 338s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 338s 338s label = ciffile["_model_site.label"][__pi2] 338s 338s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 338s print('names in cat = %s' % repr(__pyallitems)) 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('names in cat -> %s' % repr(__pycitems)) 338s if len(__pycitems)==0: 338s __pydummy = ciffile['_space_group_symop.id'] 338s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 338s print('After category creation, names in cat ->' + repr(__pycitems)) 338s 338s __loop_range3 = range(len(ciffile[__pycitems[0]])) 338s for ns in __loop_range3: 338s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 338s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 338s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 338s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 338s tran = list( StarList([i,j,k])) 338s bxyz = drel_runtime.drel_add(axyz,tran) 338s 338s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 338s 338s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 338s 338s if dradc: 338s continue 338s 338s 338s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 338s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 338s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 338s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 338s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 338s 338s 338s 338s 338s 338s 338s 338s 338s 338s 338s 338s 338s Target id: _atom_sites_cartn_transform.mat_21 338s Target id: _refln.a_meas 338s Target id: _atom_site_aniso.matrix_b 338s Found explicit loop category alias: a for atom_site_aniso 338s Target id: _geom_hbond.distance_da 338s Found explicit loop category alias: g for geom_hbond 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_site 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_site 338s Target id: _atom_type.number_in_cell 338s Found explicit loop category alias: t for atom_type 338s Target id: _refln.f_calc 338s Target id: _space_group_symop.rt 338s Target id: _reflns_shell.d_res_limits 338s Found explicit loop category alias: s for reflns_shell 338s Target id: _geom_hbond.distance_ha 338s Found explicit loop category alias: g for geom_hbond 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_site 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_site 338s Target id: _model_site.radius_bond 338s Found explicit loop category alias: m for model_site 338s Found category used as item tag: subscribing 338s Set sub_subject to atom_type 338s Target id: _model_site.adp_matrix_beta 338s Found explicit loop category alias: m for model_site 338s Set sub_subject to atom_site 338s Set sub_subject to space_group_symop 338s Target id: _cell.orthogonal_matrix 338s Found explicit loop category alias: c for cell 338s Target id: _exptl_crystal.density_diffrn 338s Target id: _model_site.adp_eigen_system 338s Target id: _refine_diff.density_rms 338s Target id: geom_torsion 338s Syntax error at position 1410, line 96115 token =, value = 338s Surrounding text: .atom_site_label_1 = m1.label 338s .atom_site_label_2 *= m2.label 338s .atom_site_label_3 = m3.label 338s 338s Syntax error in method for geom_torsion; leaving as is 338s ("", 'SyntaxError()') 338s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 338s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 338s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 338s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 338s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 338s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 338s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 338s tok = call_errorfunc(self.errorfunc, errtoken, self) 338s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 338s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 338s r = errorfunc(token) 338s ^^^^^^^^^^^^^^^^ 338s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 338s raise SyntaxError 338s None 338s Target id: _atom_site.cartn_xyz 338s Found explicit loop category alias: a for atom_site 338s Target id: _atom_site_aniso.type_symbol 338s Target id: _atom_site_aniso.matrix_u 338s Found explicit loop category alias: a for atom_site_aniso 338s Target id: _atom_sites_cartn_transform.mat_31 338s Target id: _atom_type_scat.dispersion_real 338s Found explicit loop category alias: q for atom_type_scat 338s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 338s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 338s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 338s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 338s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 338s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 338s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 338s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 338s def SymLat (s,ciffile): 338s if s[0]==' ': 338s v = StarList([5,5,5]) 338s 338s else: 338s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 338s 338s SymLat = numpy.subtract(v,5) 338s 338s 338s return SymLat 338s 338s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 338s def SeitzFromJones (j,ciffile): 338s joneschrs = "123456xyz/,+- " 338s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 338s 338s axis = 0 338s 338s sign = 1 338s 338s inum = 0 338s 338s for i in range(0,numpy.subtract(len( j),1)+1,1): 338s c = j[i] 338s if c not in joneschrs: 338s print( 'illegal char in symmetry xyz') 338s 338s 338s if c==' ': 338s continue 338s 338s 338s if c==',': 338s axis = drel_runtime.aug_add(axis,1) 338s inum = 0 338s 338s sign = 1 338s 338s 338s elif c=='+': 338s sign = drel_runtime.drel_dot(+1,1) 338s 338s elif c=='-': 338s sign = drel_runtime.drel_dot(-1,1) 338s 338s elif c=='x': 338s s[axis,0] = sign 338s 338s elif c=='y': 338s s[axis,1] = sign 338s 338s elif c=='z': 338s s[axis,2] = sign 338s 338s else: 338s if inum==0: 338s m = int( c) 338s 338s if inum==1 and c!='/': 338s print( 'illegal num in symmetry xyz') 338s 338s 338s if inum==2: 338s n = int( c) 338s if n==5: 338s print( 'illegal translation in symmetry xyz') 338s 338s 338s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 338s 338s sign = 1 338s 338s 338s 338s inum = drel_runtime.aug_add(inum,1) 338s 338s 338s 338s 338s 338s SeitzFromJones = s 338s 338s 338s return SeitzFromJones 339s 339s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 339s def Closest (v,w,ciffile): 339s d = numpy.subtract(v,w) 339s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 339s 339s Closest = list( [drel_runtime.drel_add(v,t),t]) 339s 339s 339s return Closest 339s 339s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 339s def Symop (n,t,ciffile): 339s d = drel_runtime.drel_add(t,5) 339s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 339s 339s 339s return Symop 339s 339s Set sub_subject to space_group_symop 339s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 339s def SymEquiv (c,x,ciffile): 339s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 339s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 339s 339s 339s return SymEquiv 339s 339s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 339s def AtomType (s,ciffile): 339s m = len( s) 339s n = 1 339s 339s if m>1 and s[1] not in '0123456789': 339s n = 2 339s 339s 339s if m>2 and s[2] in '+-': 339s n = 3 339s 339s 339s if m>3 and s[3] in '+-': 339s n = 4 339s 339s 339s AtomType = s[0:n] 339s 339s 339s return AtomType 339s 339s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 339s def SymKey (s,ciffile): 339s if s=='.': 339s n = 1 339s 339s else: 339s n = int( s[0]) 339s 339s SymKey = n 339s 339s 339s return SymKey 339s 339s demo_dic0.1.1 is a DDLm dictionary 339s Import mode All applied to following frames 339s [] 339s Loopable cats:['array_element_size', 'diffrn_detector_monolithic', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan', 'diffrn_radiation', 'goniometer_axis', 'diffrn_scan_simple', 'diffrn_detector', 'scan_array_data', 'detector_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'simple_data_axis', 'array_structure_list_section', 'array_structure_list', 'diffrn_detector_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'diffrn_detector_monolithic_element', 'array_structure', 'diffrn_measurement', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_refln', 'array_intensities', 'simple_array_axis'] 339s Expansion list:{} 339s Expansion cat/obj values: {} 339s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure': [['_array_structure.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']]} 339s Doing full dictionary initialisation 339s Target id: _axis.vector_convention2 339s Target id: _axis.vector[2] 339s Target id: _scan_array_data.array_data 339s Found explicit loop category alias: sad for scan_array_data 339s Set sub_subject to diffrn_scan 339s Set sub_subject to diffrn_scan_frame 339s Set sub_subject to full_frame 339s Set sub_subject to array_data 339s Target id: _diffrn_data_frame.detector_element_key 339s Target id: _array_structure_list_axis.id 339s Target id: scan_array_data 339s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 339s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range1 = range(len(ciffile[__pycitems[0]])) 339s for __pi1 in __loop_range1: 339s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 339s 339s 339s 339s Target id: _diffrn_scan.number_of_scanned_axes 339s Found explicit loop category alias: ds for diffrn_scan 339s Target id: diffrn_scan_frame 339s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 339s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 339s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 339s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 339s 339s 339s 339s Target id: _diffrn_detector_element.key 339s Target id: simple_data_axis 339s Set sub_subject to diffrn_scan 339s Set sub_subject to full_frame 339s Set sub_subject to diffrn_scan_simple 339s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 339s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_scan_array_data.scan_id'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range1 = range(len(ciffile[__pycitems[0]])) 339s for __pi1 in __loop_range1: 339s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 339s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 339s 339s frame_key = StarList([scan_id,one_frame_id]) 339s 339s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 339s 339s maxprec = 0 339s 339s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_array_structure_list.array_id'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range2 = range(len(ciffile[__pycitems[0]])) 339s for __pi2 in __loop_range2: 339s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 339s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 339s precedence = ciffile["_array_structure_list.precedence"][__pi2] 339s 339s maxprec = max( StarList([maxprec,precedence])) 339s 339s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range3 = range(len(ciffile[__pycitems[0]])) 339s for __pi3 in __loop_range3: 339s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 339s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 339s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 339s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 339s 339s 339s 339s 339s 339s 339s 339s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 339s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 339s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 339s 339s 339s 339s 339s Target id: _axis.offset_convention2 339s Target id: _diffrn_scan_simple.axis_id 339s Found explicit loop category alias: dss for diffrn_scan_simple 339s Target id: _full_frame.frame_id 339s Target id: _diffrn_detector.number_of_elements 339s Found explicit loop category alias: dd for diffrn_detector 339s Target id: diffrn_scan_simple_frames 339s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 339s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_scan_array_data.scan_id'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range1 = range(len(ciffile[__pycitems[0]])) 339s for __pi1 in __loop_range1: 339s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 339s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 339s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 339s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 339s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 339s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 339s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 339s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 339s 339s 339s 339s 339s Target id: _diffrn_scan_frame.key 339s Target id: _diffrn_scan_axis.key 339s Target id: _simple_array_axis.offset_convention2 339s Found explicit loop category alias: saa for simple_array_axis 339s Target id: _axis.vector[1] 339s Target id: _diffrn_scan_simple_frames.id 339s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 339s Target id: _diffrn_detector_monolithic_element.key 339s Target id: _axis.key 339s Target id: _array_structure_list.id 339s Target id: _diffrn_data_frame.key 339s Found explicit loop category alias: ddf for diffrn_data_frame 339s Target id: _axis.vector 339s Target id: array_data 339s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 339s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range2 = range(len(ciffile[__pycitems[0]])) 339s for __pi2 in __loop_range2: 339s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 339s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 339s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 339s 339s 339s 339s 339s Target id: _full_frame.scan_id 339s Target id: _axis.vector[3] 339s Target id: _simple_array_axis.vector_convention2 339s Found explicit loop category alias: saa for simple_array_axis 339s Target id: _axis.offset 339s Target id: _full_frame.id 339s Target id: _diffrn_scan.frame_id_start 339s Found explicit loop category alias: ds for diffrn_scan 339s Target id: _diffrn_scan.number_of_detectors 339s Target id: simple_array_axis 339s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 339s seen_sets = list() 339s seen_axes = list() 339s coupled_sets = list() 339s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range1 = range(len(ciffile[__pycitems[0]])) 339s for __pi1 in __loop_range1: 339s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 339s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 339s 339s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 339s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 339s 339s else: 339s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 339s 339s 339s 339s coupled_axes = list() 339s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range2 = range(len(ciffile[__pycitems[0]])) 339s for __pi2 in __loop_range2: 339s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 339s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 339s 339s 339s __pyallitems = {'_axis.offset[2]', '_axis.depends_on', '_axis.vector[2]', '_axis.rotation_axis', '_axis.key', '_axis.type', '_axis.system', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[1]', '_axis.id', '_axis.rotation', '_axis.equipment_component', '_axis.offset[3]', '_axis.offset', '_axis.vector', '_axis.equipment'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_axis.id'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range2 = range(len(ciffile[__pycitems[0]])) 339s for __pi2 in __loop_range2: 339s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 339s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 339s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 339s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 339s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 339s 339s 339s 340s . 340s All recursive calls will set allow_defaults to False 340s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 340s Aliases for _diffrn_detector_monolithic.id: [] 340s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 340s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 340s Aliases for _diffrn_detector.number_of_elements: [] 340s Executing function for _diffrn_detector.number_of_elements: 340s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 340s Function passed variables 'adscq210-sn457' 340s names in cat = {'_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id'} 340s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 340s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 340s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 340s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.type', '_diffrn_detector.diffrn_id'] 340s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 340s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 340s Turning [1] into string 340s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 340s Set _diffrn_detector.number_of_elements to derived value [1] 340s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 340s Source dataname set: {'gain_setting', 'number_of_axes', 'description', 'number_of_elements', 'make', 'diffrn_id', 'id', 'layer_thickness'} 340s Target dataname set: {'id'} 340s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 340s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 340s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 340s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 340s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 340s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 340s Fixing item order for ['_diffrn_detector_monolithic.id'] 340s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 340s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 340s CIF_CORE3.0.06 is a DDLm dictionary 340s Import mode All applied to following frames 341s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 341s TEMPL_ATTR1.4.08 is a DDLm dictionary 341s Import mode All applied to following frames 341s [] 341s Loopable cats:[] 341s Expansion list:{} 341s Expansion cat/obj values: {} 341s Keys for categories{} 341s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 341s COM_VAL1.4.05 is a DDLm dictionary 341s Import mode All applied to following frames 341s [] 341s Loopable cats:[] 341s Expansion list:{} 341s Expansion cat/obj values: {} 341s Keys for categories{} 341s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 341s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 341s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 341s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 341s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 341s Doing full dictionary initialisation 341s Target id: _model_site.radius_contact 341s Found explicit loop category alias: m for model_site 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_type 341s Target id: _cell.metric_tensor 341s Found explicit loop category alias: c for cell 341s Target id: _refln.b_calc 341s Target id: _geom_hbond.distance_dh 341s Found explicit loop category alias: g for geom_hbond 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_site 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_site 341s Target id: model_site 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_type 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_type 341s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 341s atomlist = list() 341s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 341s print('names in cat = %s' % repr(__pyallitems)) 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('names in cat -> %s' % repr(__pycitems)) 341s if len(__pycitems)==0: 341s __pydummy = ciffile['_atom_site.label'] 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('After category creation, names in cat ->' + repr(__pycitems)) 341s 341s __loop_range1 = range(len(ciffile[__pycitems[0]])) 341s for __pi1 in __loop_range1: 341s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 341s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 341s 341s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 341s 341s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 341s 341s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 341s 341s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 341s 341s 341s molelist = list() 341s dmin = ciffile['_geom.bond_distance_min'] 341s m = 0 341s n = 0 341s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 341s if m1!=0: 341s continue 341s 341s m = drel_runtime.aug_add(m,1) 341s 341s n = drel_runtime.aug_add(n,1) 341s 341s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 341s 341s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 341s 341s while True: 341s connect = "no" 341s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 341s if m2!=m: 341s continue 341s 341s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 341s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 341s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 341s print('names in cat = %s' % repr(__pyallitems)) 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('names in cat -> %s' % repr(__pycitems)) 341s if len(__pycitems)==0: 341s __pydummy = ciffile['_space_group_symop.id'] 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('After category creation, names in cat ->' + repr(__pycitems)) 341s 341s __loop_range2 = range(len(ciffile[__pycitems[0]])) 341s for ns in __loop_range2: 341s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 341s bxyz,tran = Closest( axyz,a2,ciffile) 341s 341s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 341s 341s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 341s 341s if d>dmin and d %s' % repr(__pycitems)) 341s if len(__pycitems)==0: 341s __pydummy = ciffile['_model_site.label'] 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('After category creation, names in cat ->' + repr(__pycitems)) 341s 341s __loop_range1 = range(len(ciffile[__pycitems[0]])) 341s for i in __loop_range1: 341s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 341s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 341s print('names in cat = %s' % repr(__pyallitems)) 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('names in cat -> %s' % repr(__pycitems)) 341s if len(__pycitems)==0: 341s __pydummy = ciffile['_model_site.label'] 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('After category creation, names in cat ->' + repr(__pycitems)) 341s 341s __loop_range2 = range(len(ciffile[__pycitems[0]])) 341s for j in __loop_range2: 341s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 341s continue 341s 341s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 341s 341s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 341s continue 341s 341s 341s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 341s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 341s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 341s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 341s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 341s 341s 341s 341s 341s 341s 341s Target id: _cell.reciprocal_orthogonal_matrix 341s Target id: _cell.vector_b 341s Target id: _atom_site.site_symmetry_multiplicity 341s Found explicit loop category alias: a for atom_site 341s Target id: _refln.sin_theta_over_lambda 341s Found explicit loop category alias: r for refln 341s Target id: _refln.f_complex 341s Found explicit loop category alias: r for refln 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_type_scat 341s Target id: _diffrn_reflns_transf_matrix.tij 341s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 341s Target id: _cell.convert_uiso_to_uij 341s Found explicit loop category alias: c for cell 341s Target id: _geom_angle.value 341s Found explicit loop category alias: a for geom_angle 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_site 341s Target id: _atom_sites_cartn_transform.mat_13 341s Target id: _cell.volume 341s Found explicit loop category alias: c for cell 341s Target id: _geom_hbond.angle_dha 341s Found explicit loop category alias: a for geom_hbond 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_site 341s Target id: _diffrn_reflns.limit_max 341s Found explicit loop category alias: t for diffrn_reflns 341s Target id: _cell.vector_a 341s Target id: _cell.reciprocal_angle_gamma 341s Found explicit loop category alias: c for cell 341s Target id: _atom_sites_cartn_transform.mat_12 341s Target id: _exptl_crystal_face.hkl 341s Found explicit loop category alias: f for exptl_crystal_face 341s Target id: _refine_diff.density_min 341s Target id: _reflns.limit_min 341s Found explicit loop category alias: t for reflns 341s Target id: _space_group_symop.seitz_matrix 341s Target id: _diffrn_orient_matrix.ubij 341s Found explicit loop category alias: o for diffrn_orient_matrix 341s Target id: _geom_contact.distance 341s Found explicit loop category alias: c for geom_contact 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_site 341s Target id: _cell.reciprocal_length_a 341s Target id: _model_site.type_symbol 341s Target id: _cell.reciprocal_metric_tensor 341s Found explicit loop category alias: c for cell 341s Target id: _cell_measurement_refln.hkl 341s Found explicit loop category alias: c for cell_measurement_refln 341s Target id: _atom_type_scat.cromer_mann_coeffs 341s Found explicit loop category alias: t for atom_type_scat 341s Target id: _refln.intensity_calc 341s Target id: _atom_site.type_symbol 341s Target id: _reflns.limit_max 341s Found explicit loop category alias: t for reflns 341s Target id: _refine_diff.density_max 341s Target id: _diffrn_refln.hkl 341s Found explicit loop category alias: a for diffrn_refln 341s Target id: _atom_type.key 341s Target id: _refln.form_factor_table 341s Found explicit loop category alias: r for refln 341s Target id: _atom_sites_cartn_transform.mat_11 341s Target id: _cell.vector_c 341s Target id: _refln.f_squared_meas 341s Target id: _refine_ls.f_calc_precision 341s Target id: _space_group_symop.id 341s Target id: _exptl_crystal.f_000 341s Target id: _atom_type_scat.dispersion 341s Found explicit loop category alias: s for atom_type_scat 341s Target id: _cell.convert_uij_to_betaij 341s Found explicit loop category alias: c for cell 341s Target id: _cell.reciprocal_vector_b 341s Found explicit loop category alias: c for cell 341s Target id: _refln.hkl 341s Found explicit loop category alias: r for refln 341s Target id: _cell.reciprocal_length_b 341s Target id: _atom_sites_cartn_transform.mat_32 341s Target id: _refln.phase_calc 341s Target id: _model_site.cartn_xyz 341s Found explicit loop category alias: m for model_site 341s Target id: _refln.b_meas 341s Target id: _atom_site.tensor_beta 341s Found explicit loop category alias: a for atom_site 341s Target id: _space_group.multiplicity 341s Target id: geom_angle 341s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 341s dmin = ciffile['_geom.bond_distance_min'] 341s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 341s print('names in cat = %s' % repr(__pyallitems)) 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('names in cat -> %s' % repr(__pycitems)) 341s if len(__pycitems)==0: 341s __pydummy = ciffile['_model_site.label'] 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('After category creation, names in cat ->' + repr(__pycitems)) 341s 341s __loop_range1 = range(len(ciffile[__pycitems[0]])) 341s for i in __loop_range1: 341s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 341s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 341s print('names in cat = %s' % repr(__pyallitems)) 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('names in cat -> %s' % repr(__pycitems)) 341s if len(__pycitems)==0: 341s __pydummy = ciffile['_model_site.label'] 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('After category creation, names in cat ->' + repr(__pycitems)) 341s 341s __loop_range2 = range(len(ciffile[__pycitems[0]])) 341s for j in __loop_range2: 341s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 341s continue 341s 341s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 341s 341s d1 = numpy.linalg.norm( v1) 341s 341s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 341s continue 341s 341s 341s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 341s 341s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 341s print('names in cat = %s' % repr(__pyallitems)) 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('names in cat -> %s' % repr(__pycitems)) 341s if len(__pycitems)==0: 341s __pydummy = ciffile['_model_site.label'] 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('After category creation, names in cat ->' + repr(__pycitems)) 341s 341s __loop_range3 = range(len(ciffile[__pycitems[0]])) 341s __loop_range3 = [a for a in __loop_range3 if a > j] 341s for k in __loop_range3: 341s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 341s continue 341s 341s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 341s 341s d2 = numpy.linalg.norm( v2) 341s 341s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 341s continue 341s 341s 341s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 341s 341s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 341s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 341s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 341s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 341s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 341s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 341s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 341s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 341s 341s 341s 341s 341s 341s 341s 341s 341s Target id: _cell.reciprocal_vector_c 341s Found explicit loop category alias: c for cell 341s Target id: _cell.reciprocal_vector_a 341s Found explicit loop category alias: c for cell 341s Target id: _refln.f_meas 341s Target id: _atom_sites_cartn_transform.mat_22 341s Target id: _refln.f_squared_calc 341s Target id: _cell.atomic_mass 341s Target id: _geom_bond.distance 341s Found explicit loop category alias: b for geom_bond 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_site 341s Target id: _atom_sites_fract_transform.matrix 341s Found explicit loop category alias: a for atom_sites_fract_transform 341s Target id: _cell.reciprocal_length_c 341s Target id: atom_type 341s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 341s typelist = list() 341s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 341s print('names in cat = %s' % repr(__pyallitems)) 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('names in cat -> %s' % repr(__pycitems)) 341s if len(__pycitems)==0: 341s __pydummy = ciffile['_atom_site.label'] 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('After category creation, names in cat ->' + repr(__pycitems)) 341s 341s __loop_range1 = range(len(ciffile[__pycitems[0]])) 341s for __pi1 in __loop_range1: 341s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 341s if type not in typelist: 341s typelist = drel_runtime.aug_append(typelist,type) 341s 341s 341s 341s for type in copy(typelist): 341s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 341s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 341s 341s 341s 341s Target id: _cell.reciprocal_angle_alpha 341s Found explicit loop category alias: c for cell 341s Target id: _exptl_crystal.colour 341s Target id: _refln.f_squared_meas_su 341s Target id: _space_group_symop.r 341s Target id: _model_site.fract_xyz 341s Found explicit loop category alias: m for model_site 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_site 341s Target id: _space_group.crystal_system 341s Target id: _atom_type_scat.hi_ang_fox_coeffs 341s Found explicit loop category alias: t for atom_type_scat 341s Target id: _refln.f_meas_su 341s Target id: _diffrn_orient_refln.hkl 341s Found explicit loop category alias: a for diffrn_orient_refln 341s Target id: geom_contact 341s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 341s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 341s print('names in cat = %s' % repr(__pyallitems)) 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('names in cat -> %s' % repr(__pycitems)) 341s if len(__pycitems)==0: 341s __pydummy = ciffile['_model_site.label'] 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('After category creation, names in cat ->' + repr(__pycitems)) 341s 341s __loop_range1 = range(len(ciffile[__pycitems[0]])) 341s for __pi1 in __loop_range1: 341s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 341s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 341s 341s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 341s print('names in cat = %s' % repr(__pyallitems)) 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('names in cat -> %s' % repr(__pycitems)) 341s if len(__pycitems)==0: 341s __pydummy = ciffile['_model_site.label'] 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('After category creation, names in cat ->' + repr(__pycitems)) 341s 341s __loop_range2 = range(len(ciffile[__pycitems[0]])) 341s for __pi2 in __loop_range2: 341s if ciffile["_model_site.symop"][__pi2]!='1_555': 341s continue 341s 341s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 341s 341s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 341s 341s label = ciffile["_model_site.label"][__pi2] 341s 341s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 341s print('names in cat = %s' % repr(__pyallitems)) 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('names in cat -> %s' % repr(__pycitems)) 341s if len(__pycitems)==0: 341s __pydummy = ciffile['_space_group_symop.id'] 341s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 341s print('After category creation, names in cat ->' + repr(__pycitems)) 341s 341s __loop_range3 = range(len(ciffile[__pycitems[0]])) 341s for ns in __loop_range3: 341s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 341s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 341s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 341s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 341s tran = list( StarList([i,j,k])) 341s bxyz = drel_runtime.drel_add(axyz,tran) 341s 341s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 341s 341s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 341s 341s if dradc: 341s continue 341s 341s 341s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 341s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 341s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 341s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 341s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 341s 341s 341s 341s 341s 341s 341s 341s 341s 341s 341s 341s 341s Target id: _atom_sites_cartn_transform.mat_21 341s Target id: _refln.a_meas 341s Target id: _atom_site_aniso.matrix_b 341s Found explicit loop category alias: a for atom_site_aniso 341s Target id: _geom_hbond.distance_da 341s Found explicit loop category alias: g for geom_hbond 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_site 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_site 341s Target id: _atom_type.number_in_cell 341s Found explicit loop category alias: t for atom_type 341s Target id: _refln.f_calc 341s Target id: _space_group_symop.rt 341s Target id: _reflns_shell.d_res_limits 341s Found explicit loop category alias: s for reflns_shell 341s Target id: _geom_hbond.distance_ha 341s Found explicit loop category alias: g for geom_hbond 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_site 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_site 341s Target id: _model_site.radius_bond 341s Found explicit loop category alias: m for model_site 341s Found category used as item tag: subscribing 341s Set sub_subject to atom_type 341s Target id: _model_site.adp_matrix_beta 341s Found explicit loop category alias: m for model_site 341s Set sub_subject to atom_site 341s Set sub_subject to space_group_symop 341s Target id: _cell.orthogonal_matrix 341s Found explicit loop category alias: c for cell 341s Target id: _exptl_crystal.density_diffrn 341s Target id: _model_site.adp_eigen_system 341s Target id: _refine_diff.density_rms 341s Target id: geom_torsion 341s Syntax error at position 1410, line 102836 token =, value = 341s Surrounding text: .atom_site_label_1 = m1.label 341s .atom_site_label_2 *= m2.label 341s .atom_site_label_3 = m3.label 341s 341s Syntax error in method for geom_torsion; leaving as is 341s ("", 'SyntaxError()') 341s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 341s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 341s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 341s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 341s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 341s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 341s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 341s tok = call_errorfunc(self.errorfunc, errtoken, self) 341s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 341s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 341s r = errorfunc(token) 341s ^^^^^^^^^^^^^^^^ 341s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 341s raise SyntaxError 341s None 341s Target id: _atom_site.cartn_xyz 341s Found explicit loop category alias: a for atom_site 341s Target id: _atom_site_aniso.type_symbol 341s Target id: _atom_site_aniso.matrix_u 341s Found explicit loop category alias: a for atom_site_aniso 341s Target id: _atom_sites_cartn_transform.mat_31 341s Target id: _atom_type_scat.dispersion_real 341s Found explicit loop category alias: q for atom_type_scat 341s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 341s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 341s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 341s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 341s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 341s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 341s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 341s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 341s def SymLat (s,ciffile): 341s if s[0]==' ': 341s v = StarList([5,5,5]) 341s 341s else: 341s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 341s 341s SymLat = numpy.subtract(v,5) 341s 341s 341s return SymLat 341s 341s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 341s def SeitzFromJones (j,ciffile): 341s joneschrs = "123456xyz/,+- " 341s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 341s 341s axis = 0 341s 341s sign = 1 341s 341s inum = 0 341s 341s for i in range(0,numpy.subtract(len( j),1)+1,1): 341s c = j[i] 341s if c not in joneschrs: 341s print( 'illegal char in symmetry xyz') 341s 341s 341s if c==' ': 341s continue 341s 341s 341s if c==',': 341s axis = drel_runtime.aug_add(axis,1) 341s inum = 0 341s 341s sign = 1 341s 341s 341s elif c=='+': 341s sign = drel_runtime.drel_dot(+1,1) 341s 341s elif c=='-': 341s sign = drel_runtime.drel_dot(-1,1) 341s 341s elif c=='x': 341s s[axis,0] = sign 341s 341s elif c=='y': 341s s[axis,1] = sign 341s 341s elif c=='z': 341s s[axis,2] = sign 341s 341s else: 341s if inum==0: 341s m = int( c) 341s 341s if inum==1 and c!='/': 341s print( 'illegal num in symmetry xyz') 341s 341s 341s if inum==2: 341s n = int( c) 341s if n==5: 341s print( 'illegal translation in symmetry xyz') 341s 341s 341s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 341s 341s sign = 1 341s 341s 341s 341s inum = drel_runtime.aug_add(inum,1) 341s 341s 341s 341s 341s 341s SeitzFromJones = s 341s 341s 341s return SeitzFromJones 342s 342s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 342s def Closest (v,w,ciffile): 342s d = numpy.subtract(v,w) 342s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 342s 342s Closest = list( [drel_runtime.drel_add(v,t),t]) 342s 342s 342s return Closest 342s 342s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 342s def Symop (n,t,ciffile): 342s d = drel_runtime.drel_add(t,5) 342s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 342s 342s 342s return Symop 342s 342s Set sub_subject to space_group_symop 342s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 342s def SymEquiv (c,x,ciffile): 342s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 342s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 342s 342s 342s return SymEquiv 342s 342s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 342s def AtomType (s,ciffile): 342s m = len( s) 342s n = 1 342s 342s if m>1 and s[1] not in '0123456789': 342s n = 2 342s 342s 342s if m>2 and s[2] in '+-': 342s n = 3 342s 342s 342s if m>3 and s[3] in '+-': 342s n = 4 342s 342s 342s AtomType = s[0:n] 342s 342s 342s return AtomType 342s 342s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 342s def SymKey (s,ciffile): 342s if s=='.': 342s n = 1 342s 342s else: 342s n = int( s[0]) 342s 342s SymKey = n 342s 342s 342s return SymKey 342s 342s demo_dic0.1.1 is a DDLm dictionary 342s Import mode All applied to following frames 342s [] 342s Loopable cats:['array_element_size', 'diffrn_detector_monolithic', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan', 'diffrn_radiation', 'goniometer_axis', 'diffrn_scan_simple', 'diffrn_detector', 'scan_array_data', 'detector_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'simple_data_axis', 'array_structure_list_section', 'array_structure_list', 'diffrn_detector_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'diffrn_detector_monolithic_element', 'array_structure', 'diffrn_measurement', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_refln', 'array_intensities', 'simple_array_axis'] 342s Expansion list:{} 342s Expansion cat/obj values: {} 342s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure': [['_array_structure.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']]} 342s Doing full dictionary initialisation 342s Target id: _axis.vector_convention2 342s Target id: _axis.vector[2] 342s Target id: _scan_array_data.array_data 342s Found explicit loop category alias: sad for scan_array_data 342s Set sub_subject to diffrn_scan 342s Set sub_subject to diffrn_scan_frame 342s Set sub_subject to full_frame 342s Set sub_subject to array_data 342s Target id: _diffrn_data_frame.detector_element_key 342s Target id: _array_structure_list_axis.id 342s Target id: scan_array_data 342s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 342s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 342s 342s 342s 342s Target id: _diffrn_scan.number_of_scanned_axes 342s Found explicit loop category alias: ds for diffrn_scan 342s Target id: diffrn_scan_frame 342s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 342s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 342s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 342s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 342s 342s 342s 342s Target id: _diffrn_detector_element.key 342s Target id: simple_data_axis 342s Set sub_subject to diffrn_scan 342s Set sub_subject to full_frame 342s Set sub_subject to diffrn_scan_simple 342s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 342s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_scan_array_data.scan_id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 342s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 342s 342s frame_key = StarList([scan_id,one_frame_id]) 342s 342s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 342s 342s maxprec = 0 342s 342s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_array_structure_list.array_id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for __pi2 in __loop_range2: 342s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 342s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 342s precedence = ciffile["_array_structure_list.precedence"][__pi2] 342s 342s maxprec = max( StarList([maxprec,precedence])) 342s 342s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range3 = range(len(ciffile[__pycitems[0]])) 342s for __pi3 in __loop_range3: 342s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 342s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 342s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 342s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 342s 342s 342s 342s 342s 342s 342s 342s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 342s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 342s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 342s 342s 342s 342s 342s Target id: _axis.offset_convention2 342s Target id: _diffrn_scan_simple.axis_id 342s Found explicit loop category alias: dss for diffrn_scan_simple 342s Target id: _full_frame.frame_id 342s Target id: _diffrn_detector.number_of_elements 342s Found explicit loop category alias: dd for diffrn_detector 342s Target id: diffrn_scan_simple_frames 342s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 342s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_scan_array_data.scan_id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 342s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 342s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 342s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 342s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 342s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 342s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 342s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 342s 342s 342s 342s 342s Target id: _diffrn_scan_frame.key 342s Target id: _diffrn_scan_axis.key 342s Target id: _simple_array_axis.offset_convention2 342s Found explicit loop category alias: saa for simple_array_axis 342s Target id: _axis.vector[1] 342s Target id: _diffrn_scan_simple_frames.id 342s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 342s Target id: _diffrn_detector_monolithic_element.key 342s Target id: _axis.key 342s Target id: _array_structure_list.id 342s Target id: _diffrn_data_frame.key 342s Found explicit loop category alias: ddf for diffrn_data_frame 342s Target id: _axis.vector 342s Target id: array_data 342s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 342s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for __pi2 in __loop_range2: 342s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 342s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 342s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 342s 342s 342s 342s 342s Target id: _full_frame.scan_id 342s Target id: _axis.vector[3] 342s Target id: _simple_array_axis.vector_convention2 342s Found explicit loop category alias: saa for simple_array_axis 342s Target id: _axis.offset 342s Target id: _full_frame.id 342s Target id: _diffrn_scan.frame_id_start 342s Found explicit loop category alias: ds for diffrn_scan 342s Target id: _diffrn_scan.number_of_detectors 342s Target id: simple_array_axis 342s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 342s seen_sets = list() 342s seen_axes = list() 342s coupled_sets = list() 342s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 342s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 342s 342s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 342s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 342s 342s else: 342s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 342s 342s 342s 342s coupled_axes = list() 342s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for __pi2 in __loop_range2: 342s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 342s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 342s 342s 342s __pyallitems = {'_axis.offset[2]', '_axis.depends_on', '_axis.vector[2]', '_axis.rotation_axis', '_axis.key', '_axis.type', '_axis.system', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[1]', '_axis.id', '_axis.rotation', '_axis.equipment_component', '_axis.offset[3]', '_axis.offset', '_axis.vector', '_axis.equipment'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_axis.id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for __pi2 in __loop_range2: 342s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 342s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 342s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 342s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 342s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 342s 342s 342s 342s 342s All recursive calls will set allow_defaults to False 342s Recursion watch: call stack: ['_full_frame.id'] 342s Aliases for _full_frame.id: [] 342s **Now constructing category full_frame using DDLm attributes** 342s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 342s Aliases for _diffrn_data_frame.detector_element_key: [] 342s Executing function for _diffrn_data_frame.detector_element_key: 342s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 342s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 342s Function passed variables 'element1' 'adscq210-sn457' 342s Function passed variables 'element1' 'adscq210-sn457' 342s Function passed variables 'element1' 'adscq210-sn457' 342s Function passed variables 'element1' 'adscq210-sn457' 342s Function passed variables 'element1' 'adscq210-sn457' 342s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.id', '_diffrn_data_frame.scan_id'] 342s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 342s _diffrn_data_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 342s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 342s Set _diffrn_data_frame.detector_element_key to derived value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 342s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 342s Aliases for _diffrn_detector_monolithic_element.key: [] 342s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 342s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 342s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 342s Aliases for _diffrn_detector_monolithic.id: [] 342s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 342s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 342s Aliases for _diffrn_detector.number_of_elements: [] 342s Executing function for _diffrn_detector.number_of_elements: 342s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 342s Function passed variables 'adscq210-sn457' 342s names in cat = {'_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id'} 342s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 342s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 342s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 342s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.type', '_diffrn_detector.diffrn_id'] 342s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 342s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 342s Turning [1] into string 342s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 342s Set _diffrn_detector.number_of_elements to derived value [1] 342s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 342s Source dataname set: {'gain_setting', 'number_of_axes', 'description', 'number_of_elements', 'make', 'diffrn_id', 'id', 'layer_thickness'} 342s Target dataname set: {'id'} 342s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 342s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 342s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 342s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 342s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 342s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 342s Fixing item order for ['_diffrn_detector_monolithic.id'] 342s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 342s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 342s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 342s Aliases for _diffrn_detector_element.key: [] 342s Executing function for _diffrn_detector_element.key: 342s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 342s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 342s Function passed variables 'element1' 'adscq210-sn457' 342s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 342s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 342s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 342s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 342s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 342s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 342s Source dataname set: {'reference_center_slow', 'detector_id', 'key', 'reference_center_units', 'reference_center_fast', 'id'} 342s Target dataname set: {'key', 'detector_id', 'id'} 342s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 342s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 342s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 342s Source dataname set: {'id'} 342s Target dataname set: {'key', 'detector_id', 'id'} 342s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 342s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 342s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 342s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 342s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 342s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 342s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 342s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 342s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 342s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 342s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 342s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 342s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] 342s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 342s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 342s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 342s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 342s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 342s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 342s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 342s Aliases for _diffrn_data_frame.key: [] 342s Executing function for _diffrn_data_frame.key: 342s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 342s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 342s Function passed variables 'scan1' 'frame1' 342s Function passed variables 'scan1' 'frame2' 342s Function passed variables 'scan1' 'frame3' 342s Function passed variables 'scan1' 'frame4' 342s Function passed variables 'scan1' 'frame5' 342s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.id', '_diffrn_data_frame.scan_id'] 342s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 342s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 342s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 342s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 342s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 342s Source dataname set: {'scan_id', 'detector_element_id', 'detector_id', 'array_id', 'key', 'array_section_id', 'detector_element_key', 'center_fast', 'details', 'id', 'center_slow', 'center_units', 'binary_id'} 342s Target dataname set: {'scan_id', 'frame_id', 'detector_element_id', 'array_id', 'detector_element_key', 'id', 'binary_id'} 342s Projecting through following datanames from diffrn_data_frame to full_frame{'scan_id', 'detector_element_id', 'array_id', 'binary_id'} 342s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 342s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 342s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 342s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 342s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 342s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 342s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 342s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 342s Source dataname set: {'key', 'detector_id', 'id'} 342s Target dataname set: {'scan_id', 'frame_id', 'detector_element_id', 'array_id', 'detector_element_key', 'id', 'binary_id'} 342s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 342s Adding _full_frame.id, found pre-existing names: [] 342s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 342s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 342s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 342s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id']}. 342s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 342s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 342s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 342s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key']} 342s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key'] 342s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 342s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 342s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.scan_id']} 342s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_key'] 342s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 342s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 343s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.scan_id', '_full_frame.detector_element_id']} 343s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.detector_element_id', '_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_key'] 343s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 343s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 343s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.scan_id', '_full_frame.detector_element_id', '_full_frame.array_id']} 343s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_key'] 343s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 343s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 343s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.scan_id', '_full_frame.detector_element_id', '_full_frame.array_id', '_full_frame.binary_id']} 343s Fixing item order for ['_full_frame.id'] 343s **Tried pullbacks, obtained for full_frame {'_full_frame.id': [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']], '_full_frame.detector_element_key': [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5']} 343s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 343s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 343s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 343s CIF_CORE3.0.06 is a DDLm dictionary 343s Import mode All applied to following frames 344s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 344s TEMPL_ATTR1.4.08 is a DDLm dictionary 344s Import mode All applied to following frames 344s [] 344s Loopable cats:[] 344s Expansion list:{} 344s Expansion cat/obj values: {} 344s Keys for categories{} 344s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 344s COM_VAL1.4.05 is a DDLm dictionary 344s Import mode All applied to following frames 344s [] 344s Loopable cats:[] 344s Expansion list:{} 344s Expansion cat/obj values: {} 344s Keys for categories{} 344s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 344s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 344s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 344s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 344s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 344s Doing full dictionary initialisation 344s Target id: _model_site.radius_contact 344s Found explicit loop category alias: m for model_site 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_type 344s Target id: _cell.metric_tensor 344s Found explicit loop category alias: c for cell 344s Target id: _refln.b_calc 344s Target id: _geom_hbond.distance_dh 344s Found explicit loop category alias: g for geom_hbond 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: model_site 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_type 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_type 344s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 344s atomlist = list() 344s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_atom_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range1 = range(len(ciffile[__pycitems[0]])) 344s for __pi1 in __loop_range1: 344s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 344s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 344s 344s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 344s 344s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 344s 344s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 344s 344s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 344s 344s 344s molelist = list() 344s dmin = ciffile['_geom.bond_distance_min'] 344s m = 0 344s n = 0 344s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 344s if m1!=0: 344s continue 344s 344s m = drel_runtime.aug_add(m,1) 344s 344s n = drel_runtime.aug_add(n,1) 344s 344s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 344s 344s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 344s 344s while True: 344s connect = "no" 344s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 344s if m2!=m: 344s continue 344s 344s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 344s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 344s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_space_group_symop.id'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range2 = range(len(ciffile[__pycitems[0]])) 344s for ns in __loop_range2: 344s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 344s bxyz,tran = Closest( axyz,a2,ciffile) 344s 344s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 344s 344s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 344s 344s if d>dmin and d %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range1 = range(len(ciffile[__pycitems[0]])) 344s for i in __loop_range1: 344s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 344s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range2 = range(len(ciffile[__pycitems[0]])) 344s for j in __loop_range2: 344s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 344s continue 344s 344s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 344s 344s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 344s continue 344s 344s 344s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 344s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 344s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 344s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 344s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 344s 344s 344s 344s 344s 344s 344s Target id: _cell.reciprocal_orthogonal_matrix 344s Target id: _cell.vector_b 344s Target id: _atom_site.site_symmetry_multiplicity 344s Found explicit loop category alias: a for atom_site 344s Target id: _refln.sin_theta_over_lambda 344s Found explicit loop category alias: r for refln 344s Target id: _refln.f_complex 344s Found explicit loop category alias: r for refln 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_type_scat 344s Target id: _diffrn_reflns_transf_matrix.tij 344s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 344s Target id: _cell.convert_uiso_to_uij 344s Found explicit loop category alias: c for cell 344s Target id: _geom_angle.value 344s Found explicit loop category alias: a for geom_angle 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _atom_sites_cartn_transform.mat_13 344s Target id: _cell.volume 344s Found explicit loop category alias: c for cell 344s Target id: _geom_hbond.angle_dha 344s Found explicit loop category alias: a for geom_hbond 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _diffrn_reflns.limit_max 344s Found explicit loop category alias: t for diffrn_reflns 344s Target id: _cell.vector_a 344s Target id: _cell.reciprocal_angle_gamma 344s Found explicit loop category alias: c for cell 344s Target id: _atom_sites_cartn_transform.mat_12 344s Target id: _exptl_crystal_face.hkl 344s Found explicit loop category alias: f for exptl_crystal_face 344s Target id: _refine_diff.density_min 344s Target id: _reflns.limit_min 344s Found explicit loop category alias: t for reflns 344s Target id: _space_group_symop.seitz_matrix 344s Target id: _diffrn_orient_matrix.ubij 344s Found explicit loop category alias: o for diffrn_orient_matrix 344s Target id: _geom_contact.distance 344s Found explicit loop category alias: c for geom_contact 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _cell.reciprocal_length_a 344s Target id: _model_site.type_symbol 344s Target id: _cell.reciprocal_metric_tensor 344s Found explicit loop category alias: c for cell 344s Target id: _cell_measurement_refln.hkl 344s Found explicit loop category alias: c for cell_measurement_refln 344s Target id: _atom_type_scat.cromer_mann_coeffs 344s Found explicit loop category alias: t for atom_type_scat 344s Target id: _refln.intensity_calc 344s Target id: _atom_site.type_symbol 344s Target id: _reflns.limit_max 344s Found explicit loop category alias: t for reflns 344s Target id: _refine_diff.density_max 344s Target id: _diffrn_refln.hkl 344s Found explicit loop category alias: a for diffrn_refln 344s Target id: _atom_type.key 344s Target id: _refln.form_factor_table 344s Found explicit loop category alias: r for refln 344s Target id: _atom_sites_cartn_transform.mat_11 344s Target id: _cell.vector_c 344s Target id: _refln.f_squared_meas 344s Target id: _refine_ls.f_calc_precision 344s Target id: _space_group_symop.id 344s Target id: _exptl_crystal.f_000 344s Target id: _atom_type_scat.dispersion 344s Found explicit loop category alias: s for atom_type_scat 344s Target id: _cell.convert_uij_to_betaij 344s Found explicit loop category alias: c for cell 344s Target id: _cell.reciprocal_vector_b 344s Found explicit loop category alias: c for cell 344s Target id: _refln.hkl 344s Found explicit loop category alias: r for refln 344s Target id: _cell.reciprocal_length_b 344s Target id: _atom_sites_cartn_transform.mat_32 344s Target id: _refln.phase_calc 344s Target id: _model_site.cartn_xyz 344s Found explicit loop category alias: m for model_site 344s Target id: _refln.b_meas 344s Target id: _atom_site.tensor_beta 344s Found explicit loop category alias: a for atom_site 344s Target id: _space_group.multiplicity 344s Target id: geom_angle 344s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 344s dmin = ciffile['_geom.bond_distance_min'] 344s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range1 = range(len(ciffile[__pycitems[0]])) 344s for i in __loop_range1: 344s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 344s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range2 = range(len(ciffile[__pycitems[0]])) 344s for j in __loop_range2: 344s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 344s continue 344s 344s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 344s 344s d1 = numpy.linalg.norm( v1) 344s 344s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 344s continue 344s 344s 344s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 344s 344s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range3 = range(len(ciffile[__pycitems[0]])) 344s __loop_range3 = [a for a in __loop_range3 if a > j] 344s for k in __loop_range3: 344s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 344s continue 344s 344s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 344s 344s d2 = numpy.linalg.norm( v2) 344s 344s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 344s continue 344s 344s 344s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 344s 344s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 344s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 344s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 344s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 344s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 344s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 344s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 344s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 344s 344s 344s 344s 344s 344s 344s 344s 344s Target id: _cell.reciprocal_vector_c 344s Found explicit loop category alias: c for cell 344s Target id: _cell.reciprocal_vector_a 344s Found explicit loop category alias: c for cell 344s Target id: _refln.f_meas 344s Target id: _atom_sites_cartn_transform.mat_22 344s Target id: _refln.f_squared_calc 344s Target id: _cell.atomic_mass 344s Target id: _geom_bond.distance 344s Found explicit loop category alias: b for geom_bond 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _atom_sites_fract_transform.matrix 344s Found explicit loop category alias: a for atom_sites_fract_transform 344s Target id: _cell.reciprocal_length_c 344s Target id: atom_type 344s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 344s typelist = list() 344s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_atom_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range1 = range(len(ciffile[__pycitems[0]])) 344s for __pi1 in __loop_range1: 344s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 344s if type not in typelist: 344s typelist = drel_runtime.aug_append(typelist,type) 344s 344s 344s 344s for type in copy(typelist): 344s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 344s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 344s 344s 344s 344s Target id: _cell.reciprocal_angle_alpha 344s Found explicit loop category alias: c for cell 344s Target id: _exptl_crystal.colour 344s Target id: _refln.f_squared_meas_su 344s Target id: _space_group_symop.r 344s Target id: _model_site.fract_xyz 344s Found explicit loop category alias: m for model_site 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _space_group.crystal_system 344s Target id: _atom_type_scat.hi_ang_fox_coeffs 344s Found explicit loop category alias: t for atom_type_scat 344s Target id: _refln.f_meas_su 344s Target id: _diffrn_orient_refln.hkl 344s Found explicit loop category alias: a for diffrn_orient_refln 344s Target id: geom_contact 344s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 344s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range1 = range(len(ciffile[__pycitems[0]])) 344s for __pi1 in __loop_range1: 344s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 344s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 344s 344s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range2 = range(len(ciffile[__pycitems[0]])) 344s for __pi2 in __loop_range2: 344s if ciffile["_model_site.symop"][__pi2]!='1_555': 344s continue 344s 344s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 344s 344s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 344s 344s label = ciffile["_model_site.label"][__pi2] 344s 344s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_space_group_symop.id'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range3 = range(len(ciffile[__pycitems[0]])) 344s for ns in __loop_range3: 344s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 344s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 344s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 344s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 344s tran = list( StarList([i,j,k])) 344s bxyz = drel_runtime.drel_add(axyz,tran) 344s 344s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 344s 344s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 344s 344s if dradc: 344s continue 344s 344s 344s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 344s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 344s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 344s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 344s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 344s 344s 344s 344s 344s 344s 344s 344s 344s 344s 344s 345s 345s Target id: _atom_sites_cartn_transform.mat_21 345s Target id: _refln.a_meas 345s Target id: _atom_site_aniso.matrix_b 345s Found explicit loop category alias: a for atom_site_aniso 345s Target id: _geom_hbond.distance_da 345s Found explicit loop category alias: g for geom_hbond 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Target id: _atom_type.number_in_cell 345s Found explicit loop category alias: t for atom_type 345s Target id: _refln.f_calc 345s Target id: _space_group_symop.rt 345s Target id: _reflns_shell.d_res_limits 345s Found explicit loop category alias: s for reflns_shell 345s Target id: _geom_hbond.distance_ha 345s Found explicit loop category alias: g for geom_hbond 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_site 345s Target id: _model_site.radius_bond 345s Found explicit loop category alias: m for model_site 345s Found category used as item tag: subscribing 345s Set sub_subject to atom_type 345s Target id: _model_site.adp_matrix_beta 345s Found explicit loop category alias: m for model_site 345s Set sub_subject to atom_site 345s Set sub_subject to space_group_symop 345s Target id: _cell.orthogonal_matrix 345s Found explicit loop category alias: c for cell 345s Target id: _exptl_crystal.density_diffrn 345s Target id: _model_site.adp_eigen_system 345s Target id: _refine_diff.density_rms 345s Target id: geom_torsion 345s Syntax error at position 1410, line 109557 token =, value = 345s Surrounding text: .atom_site_label_1 = m1.label 345s .atom_site_label_2 *= m2.label 345s .atom_site_label_3 = m3.label 345s 345s Syntax error in method for geom_torsion; leaving as is 345s ("", 'SyntaxError()') 345s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 345s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 345s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 345s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 345s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 345s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 345s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 345s tok = call_errorfunc(self.errorfunc, errtoken, self) 345s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 345s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 345s r = errorfunc(token) 345s ^^^^^^^^^^^^^^^^ 345s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 345s raise SyntaxError 345s None 345s Target id: _atom_site.cartn_xyz 345s Found explicit loop category alias: a for atom_site 345s Target id: _atom_site_aniso.type_symbol 345s Target id: _atom_site_aniso.matrix_u 345s Found explicit loop category alias: a for atom_site_aniso 345s Target id: _atom_sites_cartn_transform.mat_31 345s Target id: _atom_type_scat.dispersion_real 345s Found explicit loop category alias: q for atom_type_scat 345s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 345s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 345s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 345s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 345s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 345s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 345s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 345s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 345s def SymLat (s,ciffile): 345s if s[0]==' ': 345s v = StarList([5,5,5]) 345s 345s else: 345s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 345s 345s SymLat = numpy.subtract(v,5) 345s 345s 345s return SymLat 345s 345s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 345s def SeitzFromJones (j,ciffile): 345s joneschrs = "123456xyz/,+- " 345s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 345s 345s axis = 0 345s 345s sign = 1 345s 345s inum = 0 345s 345s for i in range(0,numpy.subtract(len( j),1)+1,1): 345s c = j[i] 345s if c not in joneschrs: 345s print( 'illegal char in symmetry xyz') 345s 345s 345s if c==' ': 345s continue 345s 345s 345s if c==',': 345s axis = drel_runtime.aug_add(axis,1) 345s inum = 0 345s 345s sign = 1 345s 345s 345s elif c=='+': 345s sign = drel_runtime.drel_dot(+1,1) 345s 345s elif c=='-': 345s sign = drel_runtime.drel_dot(-1,1) 345s 345s elif c=='x': 345s s[axis,0] = sign 345s 345s elif c=='y': 345s s[axis,1] = sign 345s 345s elif c=='z': 345s s[axis,2] = sign 345s 345s else: 345s if inum==0: 345s m = int( c) 345s 345s if inum==1 and c!='/': 345s print( 'illegal num in symmetry xyz') 345s 345s 345s if inum==2: 345s n = int( c) 345s if n==5: 345s print( 'illegal translation in symmetry xyz') 345s 345s 345s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 345s 345s sign = 1 345s 345s 345s 345s inum = drel_runtime.aug_add(inum,1) 345s 345s 345s 345s 345s 345s SeitzFromJones = s 345s 345s 345s return SeitzFromJones 346s . 346s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 346s def Closest (v,w,ciffile): 346s d = numpy.subtract(v,w) 346s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 346s 346s Closest = list( [drel_runtime.drel_add(v,t),t]) 346s 346s 346s return Closest 346s 346s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 346s def Symop (n,t,ciffile): 346s d = drel_runtime.drel_add(t,5) 346s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 346s 346s 346s return Symop 346s 346s Set sub_subject to space_group_symop 346s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 346s def SymEquiv (c,x,ciffile): 346s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 346s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 346s 346s 346s return SymEquiv 346s 346s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 346s def AtomType (s,ciffile): 346s m = len( s) 346s n = 1 346s 346s if m>1 and s[1] not in '0123456789': 346s n = 2 346s 346s 346s if m>2 and s[2] in '+-': 346s n = 3 346s 346s 346s if m>3 and s[3] in '+-': 346s n = 4 346s 346s 346s AtomType = s[0:n] 346s 346s 346s return AtomType 346s 346s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 346s def SymKey (s,ciffile): 346s if s=='.': 346s n = 1 346s 346s else: 346s n = int( s[0]) 346s 346s SymKey = n 346s 346s 346s return SymKey 346s 346s CIF_CORE3.0.06 is a DDLm dictionary 346s Import mode All applied to following frames 346s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 346s TEMPL_ATTR1.4.08 is a DDLm dictionary 346s Import mode All applied to following frames 346s [] 347s Loopable cats:[] 347s Expansion list:{} 347s Expansion cat/obj values: {} 347s Keys for categories{} 347s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 347s COM_VAL1.4.05 is a DDLm dictionary 347s Import mode All applied to following frames 347s [] 347s Loopable cats:[] 347s Expansion list:{} 347s Expansion cat/obj values: {} 347s Keys for categories{} 347s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 347s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 347s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 347s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 347s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 347s Doing full dictionary initialisation 347s Target id: _model_site.radius_contact 347s Found explicit loop category alias: m for model_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_type 347s Target id: _cell.metric_tensor 347s Found explicit loop category alias: c for cell 347s Target id: _refln.b_calc 347s Target id: _geom_hbond.distance_dh 347s Found explicit loop category alias: g for geom_hbond 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: model_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_type 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_type 347s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 347s atomlist = list() 347s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_atom_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range1 = range(len(ciffile[__pycitems[0]])) 347s for __pi1 in __loop_range1: 347s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 347s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 347s 347s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 347s 347s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 347s 347s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 347s 347s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 347s 347s 347s molelist = list() 347s dmin = ciffile['_geom.bond_distance_min'] 347s m = 0 347s n = 0 347s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 347s if m1!=0: 347s continue 347s 347s m = drel_runtime.aug_add(m,1) 347s 347s n = drel_runtime.aug_add(n,1) 347s 347s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 347s 347s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 347s 347s while True: 347s connect = "no" 347s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 347s if m2!=m: 347s continue 347s 347s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 347s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 347s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_space_group_symop.id'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range2 = range(len(ciffile[__pycitems[0]])) 347s for ns in __loop_range2: 347s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 347s bxyz,tran = Closest( axyz,a2,ciffile) 347s 347s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 347s 347s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 347s 347s if d>dmin and d %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range1 = range(len(ciffile[__pycitems[0]])) 347s for i in __loop_range1: 347s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 347s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range2 = range(len(ciffile[__pycitems[0]])) 347s for j in __loop_range2: 347s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 347s continue 347s 347s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 347s 347s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 347s continue 347s 347s 347s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 347s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 347s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 347s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 347s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 347s 347s 347s 347s 347s 347s 347s Target id: _cell.reciprocal_orthogonal_matrix 347s Target id: _cell.vector_b 347s Target id: _atom_site.site_symmetry_multiplicity 347s Found explicit loop category alias: a for atom_site 347s Target id: _refln.sin_theta_over_lambda 347s Found explicit loop category alias: r for refln 347s Target id: _refln.f_complex 347s Found explicit loop category alias: r for refln 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_type_scat 347s Target id: _diffrn_reflns_transf_matrix.tij 347s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 347s Target id: _cell.convert_uiso_to_uij 347s Found explicit loop category alias: c for cell 347s Target id: _geom_angle.value 347s Found explicit loop category alias: a for geom_angle 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _atom_sites_cartn_transform.mat_13 347s Target id: _cell.volume 347s Found explicit loop category alias: c for cell 347s Target id: _geom_hbond.angle_dha 347s Found explicit loop category alias: a for geom_hbond 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _diffrn_reflns.limit_max 347s Found explicit loop category alias: t for diffrn_reflns 347s Target id: _cell.vector_a 347s Target id: _cell.reciprocal_angle_gamma 347s Found explicit loop category alias: c for cell 347s Target id: _atom_sites_cartn_transform.mat_12 347s Target id: _exptl_crystal_face.hkl 347s Found explicit loop category alias: f for exptl_crystal_face 347s Target id: _refine_diff.density_min 347s Target id: _reflns.limit_min 347s Found explicit loop category alias: t for reflns 347s Target id: _space_group_symop.seitz_matrix 347s Target id: _diffrn_orient_matrix.ubij 347s Found explicit loop category alias: o for diffrn_orient_matrix 347s Target id: _geom_contact.distance 347s Found explicit loop category alias: c for geom_contact 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _cell.reciprocal_length_a 347s Target id: _model_site.type_symbol 347s Target id: _cell.reciprocal_metric_tensor 347s Found explicit loop category alias: c for cell 347s Target id: _cell_measurement_refln.hkl 347s Found explicit loop category alias: c for cell_measurement_refln 347s Target id: _atom_type_scat.cromer_mann_coeffs 347s Found explicit loop category alias: t for atom_type_scat 347s Target id: _refln.intensity_calc 347s Target id: _atom_site.type_symbol 347s Target id: _reflns.limit_max 347s Found explicit loop category alias: t for reflns 347s Target id: _refine_diff.density_max 347s Target id: _diffrn_refln.hkl 347s Found explicit loop category alias: a for diffrn_refln 347s Target id: _atom_type.key 347s Target id: _refln.form_factor_table 347s Found explicit loop category alias: r for refln 347s Target id: _atom_sites_cartn_transform.mat_11 347s Target id: _cell.vector_c 347s Target id: _refln.f_squared_meas 347s Target id: _refine_ls.f_calc_precision 347s Target id: _space_group_symop.id 347s Target id: _exptl_crystal.f_000 347s Target id: _atom_type_scat.dispersion 347s Found explicit loop category alias: s for atom_type_scat 347s Target id: _cell.convert_uij_to_betaij 347s Found explicit loop category alias: c for cell 347s Target id: _cell.reciprocal_vector_b 347s Found explicit loop category alias: c for cell 347s Target id: _refln.hkl 347s Found explicit loop category alias: r for refln 347s Target id: _cell.reciprocal_length_b 347s Target id: _atom_sites_cartn_transform.mat_32 347s Target id: _refln.phase_calc 347s Target id: _model_site.cartn_xyz 347s Found explicit loop category alias: m for model_site 347s Target id: _refln.b_meas 347s Target id: _atom_site.tensor_beta 347s Found explicit loop category alias: a for atom_site 347s Target id: _space_group.multiplicity 347s Target id: geom_angle 347s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 347s dmin = ciffile['_geom.bond_distance_min'] 347s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range1 = range(len(ciffile[__pycitems[0]])) 347s for i in __loop_range1: 347s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 347s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range2 = range(len(ciffile[__pycitems[0]])) 347s for j in __loop_range2: 347s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 347s continue 347s 347s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 347s 347s d1 = numpy.linalg.norm( v1) 347s 347s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 347s continue 347s 347s 347s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 347s 347s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range3 = range(len(ciffile[__pycitems[0]])) 347s __loop_range3 = [a for a in __loop_range3 if a > j] 347s for k in __loop_range3: 347s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 347s continue 347s 347s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 347s 347s d2 = numpy.linalg.norm( v2) 347s 347s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 347s continue 347s 347s 347s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 347s 347s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 347s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 347s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 347s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 347s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 347s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 347s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 347s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 347s 347s 347s 347s 347s 347s 347s 347s 347s Target id: _cell.reciprocal_vector_c 347s Found explicit loop category alias: c for cell 347s Target id: _cell.reciprocal_vector_a 347s Found explicit loop category alias: c for cell 347s Target id: _refln.f_meas 347s Target id: _atom_sites_cartn_transform.mat_22 347s Target id: _refln.f_squared_calc 347s Target id: _cell.atomic_mass 347s Target id: _geom_bond.distance 347s Found explicit loop category alias: b for geom_bond 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _atom_sites_fract_transform.matrix 347s Found explicit loop category alias: a for atom_sites_fract_transform 347s Target id: _cell.reciprocal_length_c 347s Target id: atom_type 347s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 347s typelist = list() 347s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_atom_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range1 = range(len(ciffile[__pycitems[0]])) 347s for __pi1 in __loop_range1: 347s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 347s if type not in typelist: 347s typelist = drel_runtime.aug_append(typelist,type) 347s 347s 347s 347s for type in copy(typelist): 347s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 347s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 347s 347s 347s 347s Target id: _cell.reciprocal_angle_alpha 347s Found explicit loop category alias: c for cell 347s Target id: _exptl_crystal.colour 347s Target id: _refln.f_squared_meas_su 347s Target id: _space_group_symop.r 347s Target id: _model_site.fract_xyz 347s Found explicit loop category alias: m for model_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _space_group.crystal_system 347s Target id: _atom_type_scat.hi_ang_fox_coeffs 347s Found explicit loop category alias: t for atom_type_scat 347s Target id: _refln.f_meas_su 347s Target id: _diffrn_orient_refln.hkl 347s Found explicit loop category alias: a for diffrn_orient_refln 347s Target id: geom_contact 347s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 347s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range1 = range(len(ciffile[__pycitems[0]])) 347s for __pi1 in __loop_range1: 347s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 347s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 347s 347s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range2 = range(len(ciffile[__pycitems[0]])) 347s for __pi2 in __loop_range2: 347s if ciffile["_model_site.symop"][__pi2]!='1_555': 347s continue 347s 347s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 347s 347s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 347s 347s label = ciffile["_model_site.label"][__pi2] 347s 347s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_space_group_symop.id'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range3 = range(len(ciffile[__pycitems[0]])) 347s for ns in __loop_range3: 347s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 347s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 347s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 347s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 347s tran = list( StarList([i,j,k])) 347s bxyz = drel_runtime.drel_add(axyz,tran) 347s 347s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 347s 347s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 347s 347s if dradc: 347s continue 347s 347s 347s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 347s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 347s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 347s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 347s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 347s 347s 347s 347s 347s 347s 347s 347s 347s 347s 347s 347s 347s Target id: _atom_sites_cartn_transform.mat_21 347s Target id: _refln.a_meas 347s Target id: _atom_site_aniso.matrix_b 347s Found explicit loop category alias: a for atom_site_aniso 347s Target id: _geom_hbond.distance_da 347s Found explicit loop category alias: g for geom_hbond 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _atom_type.number_in_cell 347s Found explicit loop category alias: t for atom_type 347s Target id: _refln.f_calc 347s Target id: _space_group_symop.rt 347s Target id: _reflns_shell.d_res_limits 347s Found explicit loop category alias: s for reflns_shell 347s Target id: _geom_hbond.distance_ha 347s Found explicit loop category alias: g for geom_hbond 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _model_site.radius_bond 347s Found explicit loop category alias: m for model_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_type 347s Target id: _model_site.adp_matrix_beta 347s Found explicit loop category alias: m for model_site 347s Set sub_subject to atom_site 347s Set sub_subject to space_group_symop 347s Target id: _cell.orthogonal_matrix 347s Found explicit loop category alias: c for cell 347s Target id: _exptl_crystal.density_diffrn 347s Target id: _model_site.adp_eigen_system 347s Target id: _refine_diff.density_rms 347s Target id: geom_torsion 347s Syntax error at position 1410, line 115611 token =, value = 347s Surrounding text: .atom_site_label_1 = m1.label 347s .atom_site_label_2 *= m2.label 347s .atom_site_label_3 = m3.label 347s 347s Syntax error in method for geom_torsion; leaving as is 347s ("", 'SyntaxError()') 347s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 347s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 347s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 347s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 347s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 347s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 347s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 347s tok = call_errorfunc(self.errorfunc, errtoken, self) 347s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 347s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 347s r = errorfunc(token) 347s ^^^^^^^^^^^^^^^^ 347s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 347s raise SyntaxError 347s None 347s Target id: _atom_site.cartn_xyz 347s Found explicit loop category alias: a for atom_site 347s Target id: _atom_site_aniso.type_symbol 347s Target id: _atom_site_aniso.matrix_u 347s Found explicit loop category alias: a for atom_site_aniso 347s Target id: _atom_sites_cartn_transform.mat_31 347s Target id: _atom_type_scat.dispersion_real 347s Found explicit loop category alias: q for atom_type_scat 347s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 347s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 347s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 347s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 347s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 347s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 347s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 347s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 347s def SymLat (s,ciffile): 347s if s[0]==' ': 347s v = StarList([5,5,5]) 347s 347s else: 347s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 347s 347s SymLat = numpy.subtract(v,5) 347s 347s 347s return SymLat 347s 347s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 347s def SeitzFromJones (j,ciffile): 347s joneschrs = "123456xyz/,+- " 347s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 347s 347s axis = 0 347s 347s sign = 1 347s 347s inum = 0 347s 347s for i in range(0,numpy.subtract(len( j),1)+1,1): 347s c = j[i] 347s if c not in joneschrs: 347s print( 'illegal char in symmetry xyz') 347s 347s 347s if c==' ': 347s continue 347s 347s 347s if c==',': 347s axis = drel_runtime.aug_add(axis,1) 347s inum = 0 347s 347s sign = 1 347s 347s 347s elif c=='+': 347s sign = drel_runtime.drel_dot(+1,1) 347s 347s elif c=='-': 347s sign = drel_runtime.drel_dot(-1,1) 347s 347s elif c=='x': 347s s[axis,0] = sign 347s 347s elif c=='y': 347s s[axis,1] = sign 347s 347s elif c=='z': 347s s[axis,2] = sign 347s 347s else: 347s if inum==0: 347s m = int( c) 347s 347s if inum==1 and c!='/': 347s print( 'illegal num in symmetry xyz') 347s 347s 347s if inum==2: 347s n = int( c) 347s if n==5: 347s print( 'illegal translation in symmetry xyz') 347s 347s 347s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 347s 347s sign = 1 347s 347s 347s 347s inum = drel_runtime.aug_add(inum,1) 347s 347s 347s 347s 347s 347s SeitzFromJones = s 347s 347s 347s return SeitzFromJones 349s . 349s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 349s def Closest (v,w,ciffile): 349s d = numpy.subtract(v,w) 349s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 349s 349s Closest = list( [drel_runtime.drel_add(v,t),t]) 349s 349s 349s return Closest 349s 349s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 349s def Symop (n,t,ciffile): 349s d = drel_runtime.drel_add(t,5) 349s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 349s 349s 349s return Symop 349s 349s Set sub_subject to space_group_symop 349s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 349s def SymEquiv (c,x,ciffile): 349s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 349s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 349s 349s 349s return SymEquiv 349s 349s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 349s def AtomType (s,ciffile): 349s m = len( s) 349s n = 1 349s 349s if m>1 and s[1] not in '0123456789': 349s n = 2 349s 349s 349s if m>2 and s[2] in '+-': 349s n = 3 349s 349s 349s if m>3 and s[3] in '+-': 349s n = 4 349s 349s 349s AtomType = s[0:n] 349s 349s 349s return AtomType 349s 349s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 349s def SymKey (s,ciffile): 349s if s=='.': 349s n = 1 349s 349s else: 349s n = int( s[0]) 349s 349s SymKey = n 349s 349s 349s return SymKey 349s 349s CIF_CORE3.0.06 is a DDLm dictionary 349s Import mode All applied to following frames 349s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 349s TEMPL_ATTR1.4.08 is a DDLm dictionary 349s Import mode All applied to following frames 349s [] 349s Loopable cats:[] 349s Expansion list:{} 349s Expansion cat/obj values: {} 349s Keys for categories{} 349s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 349s COM_VAL1.4.05 is a DDLm dictionary 349s Import mode All applied to following frames 349s [] 349s Loopable cats:[] 349s Expansion list:{} 349s Expansion cat/obj values: {} 349s Keys for categories{} 349s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 349s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 349s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 349s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 349s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 349s Doing full dictionary initialisation 349s Target id: _model_site.radius_contact 349s Found explicit loop category alias: m for model_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_type 349s Target id: _cell.metric_tensor 349s Found explicit loop category alias: c for cell 349s Target id: _refln.b_calc 349s Target id: _geom_hbond.distance_dh 349s Found explicit loop category alias: g for geom_hbond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: model_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_type 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_type 349s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 349s atomlist = list() 349s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_atom_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for __pi1 in __loop_range1: 349s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 349s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 349s 349s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 349s 349s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 349s 349s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 349s 349s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 349s 349s 349s molelist = list() 349s dmin = ciffile['_geom.bond_distance_min'] 349s m = 0 349s n = 0 349s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 349s if m1!=0: 349s continue 349s 349s m = drel_runtime.aug_add(m,1) 349s 349s n = drel_runtime.aug_add(n,1) 349s 349s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 349s 349s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 349s 349s while True: 349s connect = "no" 349s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 349s if m2!=m: 349s continue 349s 349s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 349s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 349s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_space_group_symop.id'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range2 = range(len(ciffile[__pycitems[0]])) 349s for ns in __loop_range2: 349s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 349s bxyz,tran = Closest( axyz,a2,ciffile) 349s 349s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 349s 349s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 349s 349s if d>dmin and d %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for i in __loop_range1: 349s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 349s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range2 = range(len(ciffile[__pycitems[0]])) 349s for j in __loop_range2: 349s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 349s continue 349s 349s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 349s 349s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 349s continue 349s 349s 349s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 349s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 349s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 349s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 349s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 349s 349s 349s 349s 349s 349s 349s Target id: _cell.reciprocal_orthogonal_matrix 349s Target id: _cell.vector_b 349s Target id: _atom_site.site_symmetry_multiplicity 349s Found explicit loop category alias: a for atom_site 349s Target id: _refln.sin_theta_over_lambda 349s Found explicit loop category alias: r for refln 349s Target id: _refln.f_complex 349s Found explicit loop category alias: r for refln 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_type_scat 349s Target id: _diffrn_reflns_transf_matrix.tij 349s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 349s Target id: _cell.convert_uiso_to_uij 349s Found explicit loop category alias: c for cell 349s Target id: _geom_angle.value 349s Found explicit loop category alias: a for geom_angle 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _atom_sites_cartn_transform.mat_13 349s Target id: _cell.volume 349s Found explicit loop category alias: c for cell 349s Target id: _geom_hbond.angle_dha 349s Found explicit loop category alias: a for geom_hbond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _diffrn_reflns.limit_max 349s Found explicit loop category alias: t for diffrn_reflns 349s Target id: _cell.vector_a 349s Target id: _cell.reciprocal_angle_gamma 349s Found explicit loop category alias: c for cell 349s Target id: _atom_sites_cartn_transform.mat_12 349s Target id: _exptl_crystal_face.hkl 349s Found explicit loop category alias: f for exptl_crystal_face 349s Target id: _refine_diff.density_min 349s Target id: _reflns.limit_min 349s Found explicit loop category alias: t for reflns 349s Target id: _space_group_symop.seitz_matrix 349s Target id: _diffrn_orient_matrix.ubij 349s Found explicit loop category alias: o for diffrn_orient_matrix 349s Target id: _geom_contact.distance 349s Found explicit loop category alias: c for geom_contact 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _cell.reciprocal_length_a 349s Target id: _model_site.type_symbol 349s Target id: _cell.reciprocal_metric_tensor 349s Found explicit loop category alias: c for cell 349s Target id: _cell_measurement_refln.hkl 349s Found explicit loop category alias: c for cell_measurement_refln 349s Target id: _atom_type_scat.cromer_mann_coeffs 349s Found explicit loop category alias: t for atom_type_scat 349s Target id: _refln.intensity_calc 349s Target id: _atom_site.type_symbol 349s Target id: _reflns.limit_max 349s Found explicit loop category alias: t for reflns 349s Target id: _refine_diff.density_max 349s Target id: _diffrn_refln.hkl 349s Found explicit loop category alias: a for diffrn_refln 349s Target id: _atom_type.key 349s Target id: _refln.form_factor_table 349s Found explicit loop category alias: r for refln 349s Target id: _atom_sites_cartn_transform.mat_11 349s Target id: _cell.vector_c 349s Target id: _refln.f_squared_meas 349s Target id: _refine_ls.f_calc_precision 349s Target id: _space_group_symop.id 349s Target id: _exptl_crystal.f_000 349s Target id: _atom_type_scat.dispersion 349s Found explicit loop category alias: s for atom_type_scat 349s Target id: _cell.convert_uij_to_betaij 349s Found explicit loop category alias: c for cell 349s Target id: _cell.reciprocal_vector_b 349s Found explicit loop category alias: c for cell 349s Target id: _refln.hkl 349s Found explicit loop category alias: r for refln 349s Target id: _cell.reciprocal_length_b 349s Target id: _atom_sites_cartn_transform.mat_32 349s Target id: _refln.phase_calc 349s Target id: _model_site.cartn_xyz 349s Found explicit loop category alias: m for model_site 349s Target id: _refln.b_meas 349s Target id: _atom_site.tensor_beta 349s Found explicit loop category alias: a for atom_site 349s Target id: _space_group.multiplicity 349s Target id: geom_angle 349s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 349s dmin = ciffile['_geom.bond_distance_min'] 349s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for i in __loop_range1: 349s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 350s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_model_site.label'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range2 = range(len(ciffile[__pycitems[0]])) 350s for j in __loop_range2: 350s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 350s continue 350s 350s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 350s 350s d1 = numpy.linalg.norm( v1) 350s 350s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 350s continue 350s 350s 350s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 350s 350s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_model_site.label'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range3 = range(len(ciffile[__pycitems[0]])) 350s __loop_range3 = [a for a in __loop_range3 if a > j] 350s for k in __loop_range3: 350s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 350s continue 350s 350s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 350s 350s d2 = numpy.linalg.norm( v2) 350s 350s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 350s continue 350s 350s 350s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 350s 350s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 350s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 350s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 350s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 350s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 350s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 350s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 350s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 350s 350s 350s 350s 350s 350s 350s 350s 350s Target id: _cell.reciprocal_vector_c 350s Found explicit loop category alias: c for cell 350s Target id: _cell.reciprocal_vector_a 350s Found explicit loop category alias: c for cell 350s Target id: _refln.f_meas 350s Target id: _atom_sites_cartn_transform.mat_22 350s Target id: _refln.f_squared_calc 350s Target id: _cell.atomic_mass 350s Target id: _geom_bond.distance 350s Found explicit loop category alias: b for geom_bond 350s Found category used as item tag: subscribing 350s Set sub_subject to atom_site 350s Target id: _atom_sites_fract_transform.matrix 350s Found explicit loop category alias: a for atom_sites_fract_transform 350s Target id: _cell.reciprocal_length_c 350s Target id: atom_type 350s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 350s typelist = list() 350s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_atom_site.label'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range1 = range(len(ciffile[__pycitems[0]])) 350s for __pi1 in __loop_range1: 350s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 350s if type not in typelist: 350s typelist = drel_runtime.aug_append(typelist,type) 350s 350s 350s 350s for type in copy(typelist): 350s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 350s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 350s 350s 350s 350s Target id: _cell.reciprocal_angle_alpha 350s Found explicit loop category alias: c for cell 350s Target id: _exptl_crystal.colour 350s Target id: _refln.f_squared_meas_su 350s Target id: _space_group_symop.r 350s Target id: _model_site.fract_xyz 350s Found explicit loop category alias: m for model_site 350s Found category used as item tag: subscribing 350s Set sub_subject to atom_site 350s Target id: _space_group.crystal_system 350s Target id: _atom_type_scat.hi_ang_fox_coeffs 350s Found explicit loop category alias: t for atom_type_scat 350s Target id: _refln.f_meas_su 350s Target id: _diffrn_orient_refln.hkl 350s Found explicit loop category alias: a for diffrn_orient_refln 350s Target id: geom_contact 350s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 350s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_model_site.label'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range1 = range(len(ciffile[__pycitems[0]])) 350s for __pi1 in __loop_range1: 350s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 350s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 350s 350s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_model_site.label'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range2 = range(len(ciffile[__pycitems[0]])) 350s for __pi2 in __loop_range2: 350s if ciffile["_model_site.symop"][__pi2]!='1_555': 350s continue 350s 350s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 350s 350s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 350s 350s label = ciffile["_model_site.label"][__pi2] 350s 350s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_space_group_symop.id'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range3 = range(len(ciffile[__pycitems[0]])) 350s for ns in __loop_range3: 350s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 350s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 350s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 350s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 350s tran = list( StarList([i,j,k])) 350s bxyz = drel_runtime.drel_add(axyz,tran) 350s 350s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 350s 350s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 350s 350s if dradc: 350s continue 350s 350s 350s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 350s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 350s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 350s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 350s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 350s 350s 350s 350s 350s 350s 350s 350s 350s 350s 350s 350s 350s Target id: _atom_sites_cartn_transform.mat_21 350s Target id: _refln.a_meas 350s Target id: _atom_site_aniso.matrix_b 350s Found explicit loop category alias: a for atom_site_aniso 350s Target id: _geom_hbond.distance_da 350s Found explicit loop category alias: g for geom_hbond 350s Found category used as item tag: subscribing 350s Set sub_subject to atom_site 350s Found category used as item tag: subscribing 350s Set sub_subject to atom_site 350s Target id: _atom_type.number_in_cell 350s Found explicit loop category alias: t for atom_type 350s Target id: _refln.f_calc 350s Target id: _space_group_symop.rt 350s Target id: _reflns_shell.d_res_limits 350s Found explicit loop category alias: s for reflns_shell 350s Target id: _geom_hbond.distance_ha 350s Found explicit loop category alias: g for geom_hbond 350s Found category used as item tag: subscribing 350s Set sub_subject to atom_site 350s Found category used as item tag: subscribing 350s Set sub_subject to atom_site 350s Target id: _model_site.radius_bond 350s Found explicit loop category alias: m for model_site 350s Found category used as item tag: subscribing 350s Set sub_subject to atom_type 350s Target id: _model_site.adp_matrix_beta 350s Found explicit loop category alias: m for model_site 350s Set sub_subject to atom_site 350s Set sub_subject to space_group_symop 350s Target id: _cell.orthogonal_matrix 350s Found explicit loop category alias: c for cell 350s Target id: _exptl_crystal.density_diffrn 350s Target id: _model_site.adp_eigen_system 350s Target id: _refine_diff.density_rms 350s Target id: geom_torsion 350s Syntax error at position 1410, line 121665 token =, value = 350s Surrounding text: .atom_site_label_1 = m1.label 350s .atom_site_label_2 *= m2.label 350s .atom_site_label_3 = m3.label 350s 350s Syntax error in method for geom_torsion; leaving as is 350s ("", 'SyntaxError()') 350s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 350s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 350s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 350s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 350s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 350s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 350s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 350s tok = call_errorfunc(self.errorfunc, errtoken, self) 350s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 350s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 350s r = errorfunc(token) 350s ^^^^^^^^^^^^^^^^ 350s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 350s raise SyntaxError 350s None 350s Target id: _atom_site.cartn_xyz 350s Found explicit loop category alias: a for atom_site 350s Target id: _atom_site_aniso.type_symbol 350s Target id: _atom_site_aniso.matrix_u 350s Found explicit loop category alias: a for atom_site_aniso 350s Target id: _atom_sites_cartn_transform.mat_31 350s Target id: _atom_type_scat.dispersion_real 350s Found explicit loop category alias: q for atom_type_scat 350s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 350s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 350s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 350s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 350s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 350s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 350s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 350s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 350s def SymLat (s,ciffile): 350s if s[0]==' ': 350s v = StarList([5,5,5]) 350s 350s else: 350s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 350s 350s SymLat = numpy.subtract(v,5) 350s 350s 350s return SymLat 350s 350s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 350s def SeitzFromJones (j,ciffile): 350s joneschrs = "123456xyz/,+- " 350s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 350s 350s axis = 0 350s 350s sign = 1 350s 350s inum = 0 350s 350s for i in range(0,numpy.subtract(len( j),1)+1,1): 350s c = j[i] 350s if c not in joneschrs: 350s print( 'illegal char in symmetry xyz') 350s 350s 350s if c==' ': 350s continue 350s 350s 350s if c==',': 350s axis = drel_runtime.aug_add(axis,1) 350s inum = 0 350s 350s sign = 1 350s 350s 350s elif c=='+': 350s sign = drel_runtime.drel_dot(+1,1) 350s 350s elif c=='-': 350s sign = drel_runtime.drel_dot(-1,1) 350s 350s elif c=='x': 350s s[axis,0] = sign 350s 350s elif c=='y': 350s s[axis,1] = sign 350s 350s elif c=='z': 350s s[axis,2] = sign 350s 350s else: 350s if inum==0: 350s m = int( c) 350s 350s if inum==1 and c!='/': 350s print( 'illegal num in symmetry xyz') 350s 350s 350s if inum==2: 350s n = int( c) 350s if n==5: 350s print( 'illegal translation in symmetry xyz') 350s 350s 350s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 350s 350s sign = 1 350s 350s 350s 350s inum = drel_runtime.aug_add(inum,1) 350s 350s 350s 350s 350s 350s SeitzFromJones = s 350s 350s 350s return SeitzFromJones 351s . 351s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 351s def Closest (v,w,ciffile): 351s d = numpy.subtract(v,w) 351s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 351s 351s Closest = list( [drel_runtime.drel_add(v,t),t]) 351s 351s 351s return Closest 351s 351s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 351s def Symop (n,t,ciffile): 351s d = drel_runtime.drel_add(t,5) 351s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 351s 351s 351s return Symop 351s 351s Set sub_subject to space_group_symop 351s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 351s def SymEquiv (c,x,ciffile): 351s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 351s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 351s 351s 351s return SymEquiv 351s 351s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 351s def AtomType (s,ciffile): 351s m = len( s) 351s n = 1 351s 351s if m>1 and s[1] not in '0123456789': 351s n = 2 351s 351s 351s if m>2 and s[2] in '+-': 351s n = 3 351s 351s 351s if m>3 and s[3] in '+-': 351s n = 4 351s 351s 351s AtomType = s[0:n] 351s 351s 351s return AtomType 351s 351s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 351s def SymKey (s,ciffile): 351s if s=='.': 351s n = 1 351s 351s else: 351s n = int( s[0]) 351s 351s SymKey = n 351s 351s 351s return SymKey 351s 351s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 351s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 351s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 351s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 351s Keyed packet: ['O', '0', '15.999', '12'] 351s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 351s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 351s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 351s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 351s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 351s All recursive calls will set allow_defaults to False 351s Recursion watch: call stack: ['_atom_type.radius_bond'] 351s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 351s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 351s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 351s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 351s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 351s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 351s Turning [0.74, 0.77, 0.37] into string 351s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 351s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 351s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 351s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 351s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 351s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 351s Turning [0.74, 0.77, 0.37] into string 351s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 351s CIF_CORE3.0.06 is a DDLm dictionary 351s Import mode All applied to following frames 352s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 352s TEMPL_ATTR1.4.08 is a DDLm dictionary 352s Import mode All applied to following frames 352s [] 352s Loopable cats:[] 352s Expansion list:{} 352s Expansion cat/obj values: {} 352s Keys for categories{} 352s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 352s COM_VAL1.4.05 is a DDLm dictionary 352s Import mode All applied to following frames 352s [] 352s Loopable cats:[] 352s Expansion list:{} 352s Expansion cat/obj values: {} 352s Keys for categories{} 352s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 352s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 352s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 352s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 352s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 352s Doing full dictionary initialisation 352s Target id: _model_site.radius_contact 352s Found explicit loop category alias: m for model_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type 352s Target id: _cell.metric_tensor 352s Found explicit loop category alias: c for cell 352s Target id: _refln.b_calc 352s Target id: _geom_hbond.distance_dh 352s Found explicit loop category alias: g for geom_hbond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: model_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type 352s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 352s atomlist = list() 352s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_atom_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for __pi1 in __loop_range1: 352s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 352s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 352s 352s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 352s 352s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 352s 352s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 352s 352s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 352s 352s 352s molelist = list() 352s dmin = ciffile['_geom.bond_distance_min'] 352s m = 0 352s n = 0 352s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 352s if m1!=0: 352s continue 352s 352s m = drel_runtime.aug_add(m,1) 352s 352s n = drel_runtime.aug_add(n,1) 352s 352s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 352s 352s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 352s 352s while True: 352s connect = "no" 352s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 352s if m2!=m: 352s continue 352s 352s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 352s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 352s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_space_group_symop.id'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range2 = range(len(ciffile[__pycitems[0]])) 352s for ns in __loop_range2: 352s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 352s bxyz,tran = Closest( axyz,a2,ciffile) 352s 352s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 352s 352s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 352s 352s if d>dmin and d %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for i in __loop_range1: 352s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 352s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range2 = range(len(ciffile[__pycitems[0]])) 352s for j in __loop_range2: 352s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 352s continue 352s 352s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 352s 352s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 352s continue 352s 352s 352s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 352s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 352s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 352s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 352s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 352s 352s 352s 352s 352s 352s 352s Target id: _cell.reciprocal_orthogonal_matrix 352s Target id: _cell.vector_b 352s Target id: _atom_site.site_symmetry_multiplicity 352s Found explicit loop category alias: a for atom_site 352s Target id: _refln.sin_theta_over_lambda 352s Found explicit loop category alias: r for refln 352s Target id: _refln.f_complex 352s Found explicit loop category alias: r for refln 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type_scat 352s Target id: _diffrn_reflns_transf_matrix.tij 352s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 352s Target id: _cell.convert_uiso_to_uij 352s Found explicit loop category alias: c for cell 352s Target id: _geom_angle.value 352s Found explicit loop category alias: a for geom_angle 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _atom_sites_cartn_transform.mat_13 352s Target id: _cell.volume 352s Found explicit loop category alias: c for cell 352s Target id: _geom_hbond.angle_dha 352s Found explicit loop category alias: a for geom_hbond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _diffrn_reflns.limit_max 352s Found explicit loop category alias: t for diffrn_reflns 352s Target id: _cell.vector_a 352s Target id: _cell.reciprocal_angle_gamma 352s Found explicit loop category alias: c for cell 352s Target id: _atom_sites_cartn_transform.mat_12 352s Target id: _exptl_crystal_face.hkl 352s Found explicit loop category alias: f for exptl_crystal_face 352s Target id: _refine_diff.density_min 352s Target id: _reflns.limit_min 352s Found explicit loop category alias: t for reflns 352s Target id: _space_group_symop.seitz_matrix 352s Target id: _diffrn_orient_matrix.ubij 352s Found explicit loop category alias: o for diffrn_orient_matrix 352s Target id: _geom_contact.distance 352s Found explicit loop category alias: c for geom_contact 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _cell.reciprocal_length_a 352s Target id: _model_site.type_symbol 352s Target id: _cell.reciprocal_metric_tensor 352s Found explicit loop category alias: c for cell 352s Target id: _cell_measurement_refln.hkl 352s Found explicit loop category alias: c for cell_measurement_refln 352s Target id: _atom_type_scat.cromer_mann_coeffs 352s Found explicit loop category alias: t for atom_type_scat 352s Target id: _refln.intensity_calc 352s Target id: _atom_site.type_symbol 352s Target id: _reflns.limit_max 352s Found explicit loop category alias: t for reflns 352s Target id: _refine_diff.density_max 352s Target id: _diffrn_refln.hkl 352s Found explicit loop category alias: a for diffrn_refln 352s Target id: _atom_type.key 352s Target id: _refln.form_factor_table 352s Found explicit loop category alias: r for refln 352s Target id: _atom_sites_cartn_transform.mat_11 352s Target id: _cell.vector_c 352s Target id: _refln.f_squared_meas 352s Target id: _refine_ls.f_calc_precision 352s Target id: _space_group_symop.id 352s Target id: _exptl_crystal.f_000 352s Target id: _atom_type_scat.dispersion 352s Found explicit loop category alias: s for atom_type_scat 352s Target id: _cell.convert_uij_to_betaij 352s Found explicit loop category alias: c for cell 352s Target id: _cell.reciprocal_vector_b 352s Found explicit loop category alias: c for cell 352s Target id: _refln.hkl 352s Found explicit loop category alias: r for refln 352s Target id: _cell.reciprocal_length_b 352s Target id: _atom_sites_cartn_transform.mat_32 352s Target id: _refln.phase_calc 352s Target id: _model_site.cartn_xyz 352s Found explicit loop category alias: m for model_site 352s Target id: _refln.b_meas 352s Target id: _atom_site.tensor_beta 352s Found explicit loop category alias: a for atom_site 352s Target id: _space_group.multiplicity 352s Target id: geom_angle 352s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 352s dmin = ciffile['_geom.bond_distance_min'] 352s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for i in __loop_range1: 352s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 352s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range2 = range(len(ciffile[__pycitems[0]])) 352s for j in __loop_range2: 352s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 352s continue 352s 352s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 352s 352s d1 = numpy.linalg.norm( v1) 352s 352s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 352s continue 352s 352s 352s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 352s 352s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range3 = range(len(ciffile[__pycitems[0]])) 352s __loop_range3 = [a for a in __loop_range3 if a > j] 352s for k in __loop_range3: 352s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 352s continue 352s 352s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 352s 352s d2 = numpy.linalg.norm( v2) 352s 352s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 352s continue 352s 352s 352s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 352s 352s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 352s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 352s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 352s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 352s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 352s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 352s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 352s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 352s 352s 352s 352s 352s 352s 352s 352s 352s Target id: _cell.reciprocal_vector_c 352s Found explicit loop category alias: c for cell 352s Target id: _cell.reciprocal_vector_a 352s Found explicit loop category alias: c for cell 352s Target id: _refln.f_meas 352s Target id: _atom_sites_cartn_transform.mat_22 352s Target id: _refln.f_squared_calc 352s Target id: _cell.atomic_mass 352s Target id: _geom_bond.distance 352s Found explicit loop category alias: b for geom_bond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _atom_sites_fract_transform.matrix 352s Found explicit loop category alias: a for atom_sites_fract_transform 352s Target id: _cell.reciprocal_length_c 352s Target id: atom_type 352s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 352s typelist = list() 352s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_atom_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for __pi1 in __loop_range1: 352s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 352s if type not in typelist: 352s typelist = drel_runtime.aug_append(typelist,type) 352s 352s 352s 352s for type in copy(typelist): 352s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 352s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 352s 352s 352s 352s Target id: _cell.reciprocal_angle_alpha 352s Found explicit loop category alias: c for cell 352s Target id: _exptl_crystal.colour 352s Target id: _refln.f_squared_meas_su 352s Target id: _space_group_symop.r 352s Target id: _model_site.fract_xyz 352s Found explicit loop category alias: m for model_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _space_group.crystal_system 352s Target id: _atom_type_scat.hi_ang_fox_coeffs 352s Found explicit loop category alias: t for atom_type_scat 352s Target id: _refln.f_meas_su 352s Target id: _diffrn_orient_refln.hkl 352s Found explicit loop category alias: a for diffrn_orient_refln 352s Target id: geom_contact 352s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 352s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for __pi1 in __loop_range1: 352s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 352s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 352s 352s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range2 = range(len(ciffile[__pycitems[0]])) 352s for __pi2 in __loop_range2: 352s if ciffile["_model_site.symop"][__pi2]!='1_555': 352s continue 352s 352s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 352s 352s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 352s 352s label = ciffile["_model_site.label"][__pi2] 352s 352s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_space_group_symop.id'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range3 = range(len(ciffile[__pycitems[0]])) 352s for ns in __loop_range3: 352s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 352s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 352s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 352s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 352s tran = list( StarList([i,j,k])) 352s bxyz = drel_runtime.drel_add(axyz,tran) 352s 352s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 352s 352s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 352s 352s if dradc: 352s continue 352s 352s 352s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 352s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 352s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 352s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 352s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 352s 352s 352s 352s 352s 352s 352s 352s 352s 352s 352s 352s 352s Target id: _atom_sites_cartn_transform.mat_21 352s Target id: _refln.a_meas 352s Target id: _atom_site_aniso.matrix_b 352s Found explicit loop category alias: a for atom_site_aniso 352s Target id: _geom_hbond.distance_da 352s Found explicit loop category alias: g for geom_hbond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _atom_type.number_in_cell 352s Found explicit loop category alias: t for atom_type 352s Target id: _refln.f_calc 352s Target id: _space_group_symop.rt 352s Target id: _reflns_shell.d_res_limits 352s Found explicit loop category alias: s for reflns_shell 352s Target id: _geom_hbond.distance_ha 352s Found explicit loop category alias: g for geom_hbond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _model_site.radius_bond 352s Found explicit loop category alias: m for model_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type 352s Target id: _model_site.adp_matrix_beta 352s Found explicit loop category alias: m for model_site 352s Set sub_subject to atom_site 352s Set sub_subject to space_group_symop 352s Target id: _cell.orthogonal_matrix 352s Found explicit loop category alias: c for cell 352s Target id: _exptl_crystal.density_diffrn 352s Target id: _model_site.adp_eigen_system 352s Target id: _refine_diff.density_rms 352s Target id: geom_torsion 352s Syntax error at position 1410, line 127719 token =, value = 352s Surrounding text: .atom_site_label_1 = m1.label 352s .atom_site_label_2 *= m2.label 352s .atom_site_label_3 = m3.label 352s 352s Syntax error in method for geom_torsion; leaving as is 352s ("", 'SyntaxError()') 352s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 352s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 352s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 352s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 352s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 352s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 352s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 352s tok = call_errorfunc(self.errorfunc, errtoken, self) 352s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 352s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 352s r = errorfunc(token) 352s ^^^^^^^^^^^^^^^^ 352s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 352s raise SyntaxError 352s None 352s Target id: _atom_site.cartn_xyz 352s Found explicit loop category alias: a for atom_site 352s Target id: _atom_site_aniso.type_symbol 352s Target id: _atom_site_aniso.matrix_u 352s Found explicit loop category alias: a for atom_site_aniso 352s Target id: _atom_sites_cartn_transform.mat_31 352s Target id: _atom_type_scat.dispersion_real 352s Found explicit loop category alias: q for atom_type_scat 352s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 352s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 352s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 352s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 352s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 352s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 352s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 352s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 352s def SymLat (s,ciffile): 352s if s[0]==' ': 352s v = StarList([5,5,5]) 352s 352s else: 352s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 352s 352s SymLat = numpy.subtract(v,5) 352s 352s 352s return SymLat 352s 352s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 352s def SeitzFromJones (j,ciffile): 352s joneschrs = "123456xyz/,+- " 352s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 352s 352s axis = 0 352s 352s sign = 1 352s 352s inum = 0 352s 352s for i in range(0,numpy.subtract(len( j),1)+1,1): 352s c = j[i] 352s if c not in joneschrs: 352s print( 'illegal char in symmetry xyz') 352s 352s 352s if c==' ': 352s continue 352s 352s 352s if c==',': 352s axis = drel_runtime.aug_add(axis,1) 352s inum = 0 352s 352s sign = 1 352s 352s 352s elif c=='+': 352s sign = drel_runtime.drel_dot(+1,1) 352s 352s elif c=='-': 352s sign = drel_runtime.drel_dot(-1,1) 352s 352s elif c=='x': 352s s[axis,0] = sign 352s 352s elif c=='y': 352s s[axis,1] = sign 352s 352s elif c=='z': 352s s[axis,2] = sign 352s 352s else: 352s if inum==0: 352s m = int( c) 352s 352s if inum==1 and c!='/': 352s print( 'illegal num in symmetry xyz') 352s 352s 352s if inum==2: 352s n = int( c) 352s if n==5: 352s print( 'illegal translation in symmetry xyz') 352s 352s 352s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 352s 352s sign = 1 352s 352s 352s 352s inum = drel_runtime.aug_add(inum,1) 352s 352s 352s 352s 352s 352s SeitzFromJones = s 352s 352s 352s return SeitzFromJones 353s 353s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 353s def Closest (v,w,ciffile): 353s d = numpy.subtract(v,w) 353s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 353s 353s Closest = list( [drel_runtime.drel_add(v,t),t]) 353s 353s 353s return Closest 353s 353s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 353s def Symop (n,t,ciffile): 353s d = drel_runtime.drel_add(t,5) 353s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 353s 353s 353s return Symop 353s 353s Set sub_subject to space_group_symop 353s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 353s def SymEquiv (c,x,ciffile): 353s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 353s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 353s 353s 353s return SymEquiv 353s 353s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 353s def AtomType (s,ciffile): 353s m = len( s) 353s n = 1 353s 353s if m>1 and s[1] not in '0123456789': 353s n = 2 353s 353s 353s if m>2 and s[2] in '+-': 353s n = 3 353s 353s 353s if m>3 and s[3] in '+-': 353s n = 4 353s 353s 353s AtomType = s[0:n] 353s 353s 353s return AtomType 353s 353s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 353s def SymKey (s,ciffile): 353s if s=='.': 353s n = 1 353s 353s else: 353s n = int( s[0]) 353s 353s SymKey = n 353s 353s 353s return SymKey 353s 353s demo_dic0.1.1 is a DDLm dictionary 353s Import mode All applied to following frames 353s [] 353s Loopable cats:['array_element_size', 'diffrn_detector_monolithic', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan', 'diffrn_radiation', 'goniometer_axis', 'diffrn_scan_simple', 'diffrn_detector', 'scan_array_data', 'detector_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'simple_data_axis', 'array_structure_list_section', 'array_structure_list', 'diffrn_detector_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'diffrn_detector_monolithic_element', 'array_structure', 'diffrn_measurement', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_refln', 'array_intensities', 'simple_array_axis'] 353s Expansion list:{} 353s Expansion cat/obj values: {} 353s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure': [['_array_structure.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']]} 353s Doing full dictionary initialisation 353s Target id: _axis.vector_convention2 353s Target id: _axis.vector[2] 353s Target id: _scan_array_data.array_data 353s Found explicit loop category alias: sad for scan_array_data 353s Set sub_subject to diffrn_scan 353s Set sub_subject to diffrn_scan_frame 353s Set sub_subject to full_frame 353s Set sub_subject to array_data 353s Target id: _diffrn_data_frame.detector_element_key 353s Target id: _array_structure_list_axis.id 353s Target id: scan_array_data 353s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 353s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 353s print('names in cat = %s' % repr(__pyallitems)) 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('names in cat -> %s' % repr(__pycitems)) 353s if len(__pycitems)==0: 353s __pydummy = ciffile['_'] 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('After category creation, names in cat ->' + repr(__pycitems)) 353s 353s __loop_range1 = range(len(ciffile[__pycitems[0]])) 353s for __pi1 in __loop_range1: 353s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 353s 353s 353s 353s Target id: _diffrn_scan.number_of_scanned_axes 353s Found explicit loop category alias: ds for diffrn_scan 353s Target id: diffrn_scan_frame 353s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 353s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 353s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 353s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 353s 353s 353s 353s Target id: _diffrn_detector_element.key 353s Target id: simple_data_axis 353s Set sub_subject to diffrn_scan 353s Set sub_subject to full_frame 353s Set sub_subject to diffrn_scan_simple 353s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 353s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 353s print('names in cat = %s' % repr(__pyallitems)) 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('names in cat -> %s' % repr(__pycitems)) 353s if len(__pycitems)==0: 353s __pydummy = ciffile['_scan_array_data.scan_id'] 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('After category creation, names in cat ->' + repr(__pycitems)) 353s 353s __loop_range1 = range(len(ciffile[__pycitems[0]])) 353s for __pi1 in __loop_range1: 353s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 353s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 353s 353s frame_key = StarList([scan_id,one_frame_id]) 353s 353s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 353s 353s maxprec = 0 353s 353s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} 353s print('names in cat = %s' % repr(__pyallitems)) 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('names in cat -> %s' % repr(__pycitems)) 353s if len(__pycitems)==0: 353s __pydummy = ciffile['_array_structure_list.array_id'] 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('After category creation, names in cat ->' + repr(__pycitems)) 353s 353s __loop_range2 = range(len(ciffile[__pycitems[0]])) 353s for __pi2 in __loop_range2: 353s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 353s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 353s precedence = ciffile["_array_structure_list.precedence"][__pi2] 353s 353s maxprec = max( StarList([maxprec,precedence])) 353s 353s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 353s print('names in cat = %s' % repr(__pyallitems)) 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('names in cat -> %s' % repr(__pycitems)) 353s if len(__pycitems)==0: 353s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('After category creation, names in cat ->' + repr(__pycitems)) 353s 353s __loop_range3 = range(len(ciffile[__pycitems[0]])) 353s for __pi3 in __loop_range3: 353s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 353s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 353s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 353s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 353s 353s 353s 353s 353s 353s 353s 353s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 353s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 353s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 353s 353s 353s 353s 353s Target id: _axis.offset_convention2 353s Target id: _diffrn_scan_simple.axis_id 353s Found explicit loop category alias: dss for diffrn_scan_simple 353s Target id: _full_frame.frame_id 353s Target id: _diffrn_detector.number_of_elements 353s Found explicit loop category alias: dd for diffrn_detector 353s Target id: diffrn_scan_simple_frames 353s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 353s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 353s print('names in cat = %s' % repr(__pyallitems)) 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('names in cat -> %s' % repr(__pycitems)) 353s if len(__pycitems)==0: 353s __pydummy = ciffile['_scan_array_data.scan_id'] 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('After category creation, names in cat ->' + repr(__pycitems)) 353s 353s __loop_range1 = range(len(ciffile[__pycitems[0]])) 353s for __pi1 in __loop_range1: 353s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 353s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 353s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 353s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 353s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 353s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 353s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 353s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 353s 353s 353s 353s 353s Target id: _diffrn_scan_frame.key 353s Target id: _diffrn_scan_axis.key 353s Target id: _simple_array_axis.offset_convention2 353s Found explicit loop category alias: saa for simple_array_axis 353s Target id: _axis.vector[1] 353s Target id: _diffrn_scan_simple_frames.id 353s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 353s Target id: _diffrn_detector_monolithic_element.key 353s Target id: _axis.key 353s Target id: _array_structure_list.id 353s Target id: _diffrn_data_frame.key 353s Found explicit loop category alias: ddf for diffrn_data_frame 353s Target id: _axis.vector 353s Target id: array_data 353s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 353s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id'} 353s print('names in cat = %s' % repr(__pyallitems)) 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('names in cat -> %s' % repr(__pycitems)) 353s if len(__pycitems)==0: 353s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('After category creation, names in cat ->' + repr(__pycitems)) 353s 353s __loop_range2 = range(len(ciffile[__pycitems[0]])) 353s for __pi2 in __loop_range2: 353s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 353s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 353s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 353s 353s 353s 353s 353s Target id: _full_frame.scan_id 353s Target id: _axis.vector[3] 353s Target id: _simple_array_axis.vector_convention2 353s Found explicit loop category alias: saa for simple_array_axis 353s Target id: _axis.offset 353s Target id: _full_frame.id 353s Target id: _diffrn_scan.frame_id_start 353s Found explicit loop category alias: ds for diffrn_scan 353s Target id: _diffrn_scan.number_of_detectors 353s Target id: simple_array_axis 353s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 353s seen_sets = list() 353s seen_axes = list() 353s coupled_sets = list() 353s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 353s print('names in cat = %s' % repr(__pyallitems)) 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('names in cat -> %s' % repr(__pycitems)) 353s if len(__pycitems)==0: 353s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('After category creation, names in cat ->' + repr(__pycitems)) 353s 353s __loop_range1 = range(len(ciffile[__pycitems[0]])) 353s for __pi1 in __loop_range1: 353s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 353s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 353s 353s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 353s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 353s 353s else: 353s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 353s 353s 353s 353s coupled_axes = list() 353s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 353s print('names in cat = %s' % repr(__pyallitems)) 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('names in cat -> %s' % repr(__pycitems)) 353s if len(__pycitems)==0: 353s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('After category creation, names in cat ->' + repr(__pycitems)) 353s 353s __loop_range2 = range(len(ciffile[__pycitems[0]])) 353s for __pi2 in __loop_range2: 353s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 353s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 353s 353s 353s __pyallitems = {'_axis.offset[2]', '_axis.depends_on', '_axis.vector[2]', '_axis.rotation_axis', '_axis.key', '_axis.type', '_axis.system', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[1]', '_axis.id', '_axis.rotation', '_axis.equipment_component', '_axis.offset[3]', '_axis.offset', '_axis.vector', '_axis.equipment'} 353s print('names in cat = %s' % repr(__pyallitems)) 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('names in cat -> %s' % repr(__pycitems)) 353s if len(__pycitems)==0: 353s __pydummy = ciffile['_axis.id'] 353s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 353s print('After category creation, names in cat ->' + repr(__pycitems)) 353s 353s __loop_range2 = range(len(ciffile[__pycitems[0]])) 353s for __pi2 in __loop_range2: 353s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 353s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 353s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 353s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 353s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 353s 353s 353s 354s . 354s All recursive calls will set allow_defaults to False 354s Recursion watch: call stack: ['_diffrn_detector.id'] 354s Aliases for _diffrn_detector.id: [] 354s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 354s Source dataname set: {'id'} 354s Target dataname set: {'gain_setting', 'number_of_axes', 'description', 'number_of_elements', 'make', 'diffrn_id', 'id', 'layer_thickness'} 354s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 354s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 354s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 354s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 354s Adding _diffrn_detector.id, found pre-existing names: [] 354s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 354s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 354s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 354s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id']} 354s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 354s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 354s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 354s Turning [1] into string 354s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id', '_diffrn_detector.number_of_elements']} 354s Fixing item order for [] 354s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 354s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 354s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 354s Turning [1] into string 354s q,r = ['ADSCQ210-SN457'] , [1] 354s CIF_CORE3.0.06 is a DDLm dictionary 354s Import mode All applied to following frames 355s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 355s TEMPL_ATTR1.4.08 is a DDLm dictionary 355s Import mode All applied to following frames 355s [] 355s Loopable cats:[] 355s Expansion list:{} 355s Expansion cat/obj values: {} 355s Keys for categories{} 355s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 355s COM_VAL1.4.05 is a DDLm dictionary 355s Import mode All applied to following frames 355s [] 355s Loopable cats:[] 355s Expansion list:{} 355s Expansion cat/obj values: {} 355s Keys for categories{} 355s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 355s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 355s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 355s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 355s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 355s Doing full dictionary initialisation 355s Target id: _model_site.radius_contact 355s Found explicit loop category alias: m for model_site 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_type 355s Target id: _cell.metric_tensor 355s Found explicit loop category alias: c for cell 355s Target id: _refln.b_calc 355s Target id: _geom_hbond.distance_dh 355s Found explicit loop category alias: g for geom_hbond 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: model_site 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_type 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_type 355s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 355s atomlist = list() 355s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_atom_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 355s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 355s 355s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 355s 355s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 355s 355s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 355s 355s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 355s 355s 355s molelist = list() 355s dmin = ciffile['_geom.bond_distance_min'] 355s m = 0 355s n = 0 355s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 355s if m1!=0: 355s continue 355s 355s m = drel_runtime.aug_add(m,1) 355s 355s n = drel_runtime.aug_add(n,1) 355s 355s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 355s 355s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 355s 355s while True: 355s connect = "no" 355s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 355s if m2!=m: 355s continue 355s 355s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 355s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 355s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_space_group_symop.id'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range2 = range(len(ciffile[__pycitems[0]])) 355s for ns in __loop_range2: 355s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 355s bxyz,tran = Closest( axyz,a2,ciffile) 355s 355s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 355s 355s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 355s 355s if d>dmin and d %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for i in __loop_range1: 355s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 355s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range2 = range(len(ciffile[__pycitems[0]])) 355s for j in __loop_range2: 355s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 355s continue 355s 355s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 355s 355s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 355s continue 355s 355s 355s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 355s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 355s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 355s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 355s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 355s 355s 355s 355s 355s 355s 355s Target id: _cell.reciprocal_orthogonal_matrix 355s Target id: _cell.vector_b 355s Target id: _atom_site.site_symmetry_multiplicity 355s Found explicit loop category alias: a for atom_site 355s Target id: _refln.sin_theta_over_lambda 355s Found explicit loop category alias: r for refln 355s Target id: _refln.f_complex 355s Found explicit loop category alias: r for refln 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_type_scat 355s Target id: _diffrn_reflns_transf_matrix.tij 355s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 355s Target id: _cell.convert_uiso_to_uij 355s Found explicit loop category alias: c for cell 355s Target id: _geom_angle.value 355s Found explicit loop category alias: a for geom_angle 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _atom_sites_cartn_transform.mat_13 355s Target id: _cell.volume 355s Found explicit loop category alias: c for cell 355s Target id: _geom_hbond.angle_dha 355s Found explicit loop category alias: a for geom_hbond 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _diffrn_reflns.limit_max 355s Found explicit loop category alias: t for diffrn_reflns 355s Target id: _cell.vector_a 355s Target id: _cell.reciprocal_angle_gamma 355s Found explicit loop category alias: c for cell 355s Target id: _atom_sites_cartn_transform.mat_12 355s Target id: _exptl_crystal_face.hkl 355s Found explicit loop category alias: f for exptl_crystal_face 355s Target id: _refine_diff.density_min 355s Target id: _reflns.limit_min 355s Found explicit loop category alias: t for reflns 355s Target id: _space_group_symop.seitz_matrix 355s Target id: _diffrn_orient_matrix.ubij 355s Found explicit loop category alias: o for diffrn_orient_matrix 355s Target id: _geom_contact.distance 355s Found explicit loop category alias: c for geom_contact 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _cell.reciprocal_length_a 355s Target id: _model_site.type_symbol 355s Target id: _cell.reciprocal_metric_tensor 355s Found explicit loop category alias: c for cell 355s Target id: _cell_measurement_refln.hkl 355s Found explicit loop category alias: c for cell_measurement_refln 355s Target id: _atom_type_scat.cromer_mann_coeffs 355s Found explicit loop category alias: t for atom_type_scat 355s Target id: _refln.intensity_calc 355s Target id: _atom_site.type_symbol 355s Target id: _reflns.limit_max 355s Found explicit loop category alias: t for reflns 355s Target id: _refine_diff.density_max 355s Target id: _diffrn_refln.hkl 355s Found explicit loop category alias: a for diffrn_refln 355s Target id: _atom_type.key 355s Target id: _refln.form_factor_table 355s Found explicit loop category alias: r for refln 355s Target id: _atom_sites_cartn_transform.mat_11 355s Target id: _cell.vector_c 355s Target id: _refln.f_squared_meas 355s Target id: _refine_ls.f_calc_precision 355s Target id: _space_group_symop.id 355s Target id: _exptl_crystal.f_000 355s Target id: _atom_type_scat.dispersion 355s Found explicit loop category alias: s for atom_type_scat 355s Target id: _cell.convert_uij_to_betaij 355s Found explicit loop category alias: c for cell 355s Target id: _cell.reciprocal_vector_b 355s Found explicit loop category alias: c for cell 355s Target id: _refln.hkl 355s Found explicit loop category alias: r for refln 355s Target id: _cell.reciprocal_length_b 355s Target id: _atom_sites_cartn_transform.mat_32 355s Target id: _refln.phase_calc 355s Target id: _model_site.cartn_xyz 355s Found explicit loop category alias: m for model_site 355s Target id: _refln.b_meas 355s Target id: _atom_site.tensor_beta 355s Found explicit loop category alias: a for atom_site 355s Target id: _space_group.multiplicity 355s Target id: geom_angle 355s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 355s dmin = ciffile['_geom.bond_distance_min'] 355s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for i in __loop_range1: 355s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 355s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range2 = range(len(ciffile[__pycitems[0]])) 355s for j in __loop_range2: 355s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 355s continue 355s 355s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 355s 355s d1 = numpy.linalg.norm( v1) 355s 355s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 355s continue 355s 355s 355s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 355s 355s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range3 = range(len(ciffile[__pycitems[0]])) 355s __loop_range3 = [a for a in __loop_range3 if a > j] 355s for k in __loop_range3: 355s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 355s continue 355s 355s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 355s 355s d2 = numpy.linalg.norm( v2) 355s 355s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 355s continue 355s 355s 355s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 355s 355s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 355s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 355s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 355s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 355s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 355s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 355s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 355s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 355s 355s 355s 355s 355s 355s 355s 355s 355s Target id: _cell.reciprocal_vector_c 355s Found explicit loop category alias: c for cell 355s Target id: _cell.reciprocal_vector_a 355s Found explicit loop category alias: c for cell 355s Target id: _refln.f_meas 355s Target id: _atom_sites_cartn_transform.mat_22 355s Target id: _refln.f_squared_calc 355s Target id: _cell.atomic_mass 355s Target id: _geom_bond.distance 355s Found explicit loop category alias: b for geom_bond 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _atom_sites_fract_transform.matrix 355s Found explicit loop category alias: a for atom_sites_fract_transform 355s Target id: _cell.reciprocal_length_c 355s Target id: atom_type 355s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 355s typelist = list() 355s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_atom_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 355s if type not in typelist: 355s typelist = drel_runtime.aug_append(typelist,type) 355s 355s 355s 355s for type in copy(typelist): 355s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 355s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 355s 355s 355s 355s Target id: _cell.reciprocal_angle_alpha 355s Found explicit loop category alias: c for cell 355s Target id: _exptl_crystal.colour 355s Target id: _refln.f_squared_meas_su 355s Target id: _space_group_symop.r 355s Target id: _model_site.fract_xyz 355s Found explicit loop category alias: m for model_site 355s Found category used as item tag: subscribing 355s Set sub_subject to atom_site 355s Target id: _space_group.crystal_system 355s Target id: _atom_type_scat.hi_ang_fox_coeffs 355s Found explicit loop category alias: t for atom_type_scat 355s Target id: _refln.f_meas_su 355s Target id: _diffrn_orient_refln.hkl 355s Found explicit loop category alias: a for diffrn_orient_refln 355s Target id: geom_contact 355s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 355s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 355s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 355s 355s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_model_site.label'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range2 = range(len(ciffile[__pycitems[0]])) 355s for __pi2 in __loop_range2: 355s if ciffile["_model_site.symop"][__pi2]!='1_555': 355s continue 355s 355s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 355s 355s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 355s 355s label = ciffile["_model_site.label"][__pi2] 355s 355s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_space_group_symop.id'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range3 = range(len(ciffile[__pycitems[0]])) 355s for ns in __loop_range3: 355s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 355s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 355s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 355s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 355s tran = list( StarList([i,j,k])) 355s bxyz = drel_runtime.drel_add(axyz,tran) 355s 355s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 355s 355s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 355s 355s if dradc: 355s continue 355s 355s 355s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 355s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 355s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 355s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 355s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 355s 355s 355s 355s 355s 355s 355s 355s 355s 355s 355s 356s 356s Target id: _atom_sites_cartn_transform.mat_21 356s Target id: _refln.a_meas 356s Target id: _atom_site_aniso.matrix_b 356s Found explicit loop category alias: a for atom_site_aniso 356s Target id: _geom_hbond.distance_da 356s Found explicit loop category alias: g for geom_hbond 356s Found category used as item tag: subscribing 356s Set sub_subject to atom_site 356s Found category used as item tag: subscribing 356s Set sub_subject to atom_site 356s Target id: _atom_type.number_in_cell 356s Found explicit loop category alias: t for atom_type 356s Target id: _refln.f_calc 356s Target id: _space_group_symop.rt 356s Target id: _reflns_shell.d_res_limits 356s Found explicit loop category alias: s for reflns_shell 356s Target id: _geom_hbond.distance_ha 356s Found explicit loop category alias: g for geom_hbond 356s Found category used as item tag: subscribing 356s Set sub_subject to atom_site 356s Found category used as item tag: subscribing 356s Set sub_subject to atom_site 356s Target id: _model_site.radius_bond 356s Found explicit loop category alias: m for model_site 356s Found category used as item tag: subscribing 356s Set sub_subject to atom_type 356s Target id: _model_site.adp_matrix_beta 356s Found explicit loop category alias: m for model_site 356s Set sub_subject to atom_site 356s Set sub_subject to space_group_symop 356s Target id: _cell.orthogonal_matrix 356s Found explicit loop category alias: c for cell 356s Target id: _exptl_crystal.density_diffrn 356s Target id: _model_site.adp_eigen_system 356s Target id: _refine_diff.density_rms 356s Target id: geom_torsion 356s Syntax error at position 1410, line 134440 token =, value = 356s Surrounding text: .atom_site_label_1 = m1.label 356s .atom_site_label_2 *= m2.label 356s .atom_site_label_3 = m3.label 356s 356s Syntax error in method for geom_torsion; leaving as is 356s ("", 'SyntaxError()') 356s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 356s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 356s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 356s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 356s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 356s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 356s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 356s tok = call_errorfunc(self.errorfunc, errtoken, self) 356s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 356s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 356s r = errorfunc(token) 356s ^^^^^^^^^^^^^^^^ 356s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 356s raise SyntaxError 356s None 356s Target id: _atom_site.cartn_xyz 356s Found explicit loop category alias: a for atom_site 356s Target id: _atom_site_aniso.type_symbol 356s Target id: _atom_site_aniso.matrix_u 356s Found explicit loop category alias: a for atom_site_aniso 356s Target id: _atom_sites_cartn_transform.mat_31 356s Target id: _atom_type_scat.dispersion_real 356s Found explicit loop category alias: q for atom_type_scat 356s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 356s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 356s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 356s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 356s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 356s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 356s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 356s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 356s def SymLat (s,ciffile): 356s if s[0]==' ': 356s v = StarList([5,5,5]) 356s 356s else: 356s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 356s 356s SymLat = numpy.subtract(v,5) 356s 356s 356s return SymLat 356s 356s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 356s def SeitzFromJones (j,ciffile): 356s joneschrs = "123456xyz/,+- " 356s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 356s 356s axis = 0 356s 356s sign = 1 356s 356s inum = 0 356s 356s for i in range(0,numpy.subtract(len( j),1)+1,1): 356s c = j[i] 356s if c not in joneschrs: 356s print( 'illegal char in symmetry xyz') 356s 356s 356s if c==' ': 356s continue 356s 356s 356s if c==',': 356s axis = drel_runtime.aug_add(axis,1) 356s inum = 0 356s 356s sign = 1 356s 356s 356s elif c=='+': 356s sign = drel_runtime.drel_dot(+1,1) 356s 356s elif c=='-': 356s sign = drel_runtime.drel_dot(-1,1) 356s 356s elif c=='x': 356s s[axis,0] = sign 356s 356s elif c=='y': 356s s[axis,1] = sign 356s 356s elif c=='z': 356s s[axis,2] = sign 356s 356s else: 356s if inum==0: 356s m = int( c) 356s 356s if inum==1 and c!='/': 356s print( 'illegal num in symmetry xyz') 356s 356s 356s if inum==2: 356s n = int( c) 356s if n==5: 356s print( 'illegal translation in symmetry xyz') 356s 356s 356s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 356s 356s sign = 1 356s 356s 356s 356s inum = drel_runtime.aug_add(inum,1) 356s 356s 356s 356s 356s 356s SeitzFromJones = s 356s 356s 356s return SeitzFromJones 356s 356s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 356s def Closest (v,w,ciffile): 356s d = numpy.subtract(v,w) 356s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 356s 356s Closest = list( [drel_runtime.drel_add(v,t),t]) 356s 356s 356s return Closest 356s 356s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 356s def Symop (n,t,ciffile): 356s d = drel_runtime.drel_add(t,5) 356s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 356s 356s 356s return Symop 356s 356s Set sub_subject to space_group_symop 356s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 356s def SymEquiv (c,x,ciffile): 356s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 356s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 356s 356s 356s return SymEquiv 356s 356s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 356s def AtomType (s,ciffile): 356s m = len( s) 356s n = 1 356s 356s if m>1 and s[1] not in '0123456789': 356s n = 2 356s 356s 356s if m>2 and s[2] in '+-': 356s n = 3 356s 356s 356s if m>3 and s[3] in '+-': 356s n = 4 356s 356s 356s AtomType = s[0:n] 356s 356s 356s return AtomType 356s 356s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 356s def SymKey (s,ciffile): 356s if s=='.': 356s n = 1 356s 356s else: 356s n = int( s[0]) 356s 356s SymKey = n 356s 356s 356s return SymKey 356s 356s demo_dic0.1.1 is a DDLm dictionary 356s Import mode All applied to following frames 356s [] 356s Loopable cats:['array_element_size', 'diffrn_detector_monolithic', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan', 'diffrn_radiation', 'goniometer_axis', 'diffrn_scan_simple', 'diffrn_detector', 'scan_array_data', 'detector_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'simple_data_axis', 'array_structure_list_section', 'array_structure_list', 'diffrn_detector_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'diffrn_detector_monolithic_element', 'array_structure', 'diffrn_measurement', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_refln', 'array_intensities', 'simple_array_axis'] 356s Expansion list:{} 356s Expansion cat/obj values: {} 356s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure': [['_array_structure.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']]} 356s Doing full dictionary initialisation 356s Target id: _axis.vector_convention2 356s Target id: _axis.vector[2] 356s Target id: _scan_array_data.array_data 356s Found explicit loop category alias: sad for scan_array_data 356s Set sub_subject to diffrn_scan 356s Set sub_subject to diffrn_scan_frame 356s Set sub_subject to full_frame 356s Set sub_subject to array_data 356s Target id: _diffrn_data_frame.detector_element_key 356s Target id: _array_structure_list_axis.id 356s Target id: scan_array_data 356s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 356s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 356s print('names in cat = %s' % repr(__pyallitems)) 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('names in cat -> %s' % repr(__pycitems)) 356s if len(__pycitems)==0: 356s __pydummy = ciffile['_'] 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('After category creation, names in cat ->' + repr(__pycitems)) 356s 356s __loop_range1 = range(len(ciffile[__pycitems[0]])) 356s for __pi1 in __loop_range1: 356s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 356s 356s 356s 356s Target id: _diffrn_scan.number_of_scanned_axes 356s Found explicit loop category alias: ds for diffrn_scan 356s Target id: diffrn_scan_frame 356s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 356s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 356s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 356s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 356s 356s 356s 356s Target id: _diffrn_detector_element.key 356s Target id: simple_data_axis 356s Set sub_subject to diffrn_scan 356s Set sub_subject to full_frame 356s Set sub_subject to diffrn_scan_simple 356s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 356s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 356s print('names in cat = %s' % repr(__pyallitems)) 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('names in cat -> %s' % repr(__pycitems)) 356s if len(__pycitems)==0: 356s __pydummy = ciffile['_scan_array_data.scan_id'] 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('After category creation, names in cat ->' + repr(__pycitems)) 356s 356s __loop_range1 = range(len(ciffile[__pycitems[0]])) 356s for __pi1 in __loop_range1: 356s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 356s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 356s 356s frame_key = StarList([scan_id,one_frame_id]) 356s 356s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 356s 356s maxprec = 0 356s 356s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} 356s print('names in cat = %s' % repr(__pyallitems)) 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('names in cat -> %s' % repr(__pycitems)) 356s if len(__pycitems)==0: 356s __pydummy = ciffile['_array_structure_list.array_id'] 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('After category creation, names in cat ->' + repr(__pycitems)) 356s 356s __loop_range2 = range(len(ciffile[__pycitems[0]])) 356s for __pi2 in __loop_range2: 356s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 356s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 356s precedence = ciffile["_array_structure_list.precedence"][__pi2] 356s 356s maxprec = max( StarList([maxprec,precedence])) 356s 356s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 356s print('names in cat = %s' % repr(__pyallitems)) 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('names in cat -> %s' % repr(__pycitems)) 356s if len(__pycitems)==0: 356s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('After category creation, names in cat ->' + repr(__pycitems)) 356s 356s __loop_range3 = range(len(ciffile[__pycitems[0]])) 356s for __pi3 in __loop_range3: 356s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 356s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 356s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 356s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 356s 356s 356s 356s 356s 356s 356s 356s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 356s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 356s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 356s 356s 356s 356s 356s Target id: _axis.offset_convention2 356s Target id: _diffrn_scan_simple.axis_id 356s Found explicit loop category alias: dss for diffrn_scan_simple 356s Target id: _full_frame.frame_id 356s Target id: _diffrn_detector.number_of_elements 356s Found explicit loop category alias: dd for diffrn_detector 356s Target id: diffrn_scan_simple_frames 356s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 356s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 356s print('names in cat = %s' % repr(__pyallitems)) 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('names in cat -> %s' % repr(__pycitems)) 356s if len(__pycitems)==0: 356s __pydummy = ciffile['_scan_array_data.scan_id'] 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('After category creation, names in cat ->' + repr(__pycitems)) 356s 356s __loop_range1 = range(len(ciffile[__pycitems[0]])) 356s for __pi1 in __loop_range1: 356s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 356s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 356s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 356s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 356s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 356s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 356s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 356s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 356s 356s 356s 356s 356s Target id: _diffrn_scan_frame.key 356s Target id: _diffrn_scan_axis.key 356s Target id: _simple_array_axis.offset_convention2 356s Found explicit loop category alias: saa for simple_array_axis 356s Target id: _axis.vector[1] 356s Target id: _diffrn_scan_simple_frames.id 356s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 356s Target id: _diffrn_detector_monolithic_element.key 356s Target id: _axis.key 356s Target id: _array_structure_list.id 356s Target id: _diffrn_data_frame.key 356s Found explicit loop category alias: ddf for diffrn_data_frame 356s Target id: _axis.vector 356s Target id: array_data 356s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 356s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id'} 356s print('names in cat = %s' % repr(__pyallitems)) 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('names in cat -> %s' % repr(__pycitems)) 356s if len(__pycitems)==0: 356s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('After category creation, names in cat ->' + repr(__pycitems)) 356s 356s __loop_range2 = range(len(ciffile[__pycitems[0]])) 356s for __pi2 in __loop_range2: 356s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 356s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 356s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 356s 356s 356s 356s 356s Target id: _full_frame.scan_id 356s Target id: _axis.vector[3] 356s Target id: _simple_array_axis.vector_convention2 356s Found explicit loop category alias: saa for simple_array_axis 356s Target id: _axis.offset 356s Target id: _full_frame.id 356s Target id: _diffrn_scan.frame_id_start 356s Found explicit loop category alias: ds for diffrn_scan 356s Target id: _diffrn_scan.number_of_detectors 356s Target id: simple_array_axis 356s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 356s seen_sets = list() 356s seen_axes = list() 356s coupled_sets = list() 356s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 356s print('names in cat = %s' % repr(__pyallitems)) 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('names in cat -> %s' % repr(__pycitems)) 356s if len(__pycitems)==0: 356s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('After category creation, names in cat ->' + repr(__pycitems)) 356s 356s __loop_range1 = range(len(ciffile[__pycitems[0]])) 356s for __pi1 in __loop_range1: 356s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 356s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 356s 356s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 356s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 356s 356s else: 356s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 356s 356s 356s 356s coupled_axes = list() 356s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 356s print('names in cat = %s' % repr(__pyallitems)) 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('names in cat -> %s' % repr(__pycitems)) 356s if len(__pycitems)==0: 356s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('After category creation, names in cat ->' + repr(__pycitems)) 356s 356s __loop_range2 = range(len(ciffile[__pycitems[0]])) 356s for __pi2 in __loop_range2: 356s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 356s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 356s 356s 356s __pyallitems = {'_axis.offset[2]', '_axis.depends_on', '_axis.vector[2]', '_axis.rotation_axis', '_axis.key', '_axis.type', '_axis.system', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[1]', '_axis.id', '_axis.rotation', '_axis.equipment_component', '_axis.offset[3]', '_axis.offset', '_axis.vector', '_axis.equipment'} 356s print('names in cat = %s' % repr(__pyallitems)) 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('names in cat -> %s' % repr(__pycitems)) 356s if len(__pycitems)==0: 356s __pydummy = ciffile['_axis.id'] 356s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 356s print('After category creation, names in cat ->' + repr(__pycitems)) 356s 356s __loop_range2 = range(len(ciffile[__pycitems[0]])) 356s for __pi2 in __loop_range2: 356s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 356s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 356s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 356s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 356s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 356s 356s 356s 356s 356s All recursive calls will set allow_defaults to False 356s Recursion watch: call stack: ['_axis.key'] 356s Aliases for _axis.key: [] 356s **Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis'] 356s Source dataname set: {'vector', 'type', 'offset', 'id'} 356s Target dataname set: {'type', 'equipment_component', 'offset_1', 'equipment', 'vector_convention2', 'key', 'vector_3', 'offset_2', 'id', 'depends_on', 'offset_convention2', 'vector_2', 'offset_3', 'vector', 'offset', 'system', 'rotation', 'rotation_axis', 'vector_1'} 356s Projecting through following datanames from goniometer_axis to axis{'type', 'offset', 'vector'} 356s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 356s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 356s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 356s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 356s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 356s Source dataname set: {'vector_convention2', 'type', 'offset', 'id', 'vector'} 356s Target dataname set: {'type', 'equipment_component', 'offset_1', 'equipment', 'vector_convention2', 'key', 'vector_3', 'offset_2', 'id', 'depends_on', 'offset_convention2', 'vector_2', 'offset_3', 'vector', 'offset', 'system', 'rotation', 'rotation_axis', 'vector_1'} 356s Projecting through following datanames from detector_axis to axis{'vector_convention2', 'type', 'offset', 'vector'} 356s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 356s Aliases for _detector_axis.vector_convention2: [] 356s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 356s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 356s _detector_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 356s _detector_axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 356s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 356s Reverse filter: Updating _axis.type: was ['rotation'] 356s Reverse filter: Updating _axis.offset: was [['0', '0', '0']] 356s Reverse filter: Updating _axis.vector: was [['1', '0', '0']] 356s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 356s Now storing {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 356s Adding _axis.key, found pre-existing names: [] 356s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 356s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 356s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 356s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key']} 356s Adding _axis.type, found pre-existing names: ['_axis.key'] 356s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 356s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 356s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type']}. 356s Adding _axis.offset, found pre-existing names: ['_axis.type', '_axis.key'] 356s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 356s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 356s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.offset']} 356s Adding _axis.vector, found pre-existing names: ['_axis.type', '_axis.key', '_axis.offset'] 356s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 356s _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 356s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.offset', '_axis.vector']} 356s Adding _axis.equipment, found pre-existing names: ['_axis.type', '_axis.key', '_axis.vector', '_axis.offset'] 356s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 356s _axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 358s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.offset', '_axis.vector', '_axis.equipment']} 358s Fixing item order for ['_axis.key'] 358s **Tried pullbacks, obtained for axis {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 358s Set _axis.key to derived value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 358s q ends up as:[['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 358s CIF_CORE3.0.06 is a DDLm dictionary 358s Import mode All applied to following frames 358s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 358s TEMPL_ATTR1.4.08 is a DDLm dictionary 358s Import mode All applied to following frames 358s [] 358s Loopable cats:[] 358s Expansion list:{} 358s Expansion cat/obj values: {} 358s Keys for categories{} 358s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 358s COM_VAL1.4.05 is a DDLm dictionary 358s Import mode All applied to following frames 358s [] 358s Loopable cats:[] 358s Expansion list:{} 358s Expansion cat/obj values: {} 358s Keys for categories{} 358s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 358s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 358s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 358s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 358s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 358s Doing full dictionary initialisation 358s Target id: _model_site.radius_contact 358s Found explicit loop category alias: m for model_site 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_type 358s Target id: _cell.metric_tensor 358s Found explicit loop category alias: c for cell 358s Target id: _refln.b_calc 358s Target id: _geom_hbond.distance_dh 358s Found explicit loop category alias: g for geom_hbond 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: model_site 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_type 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_type 358s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 358s atomlist = list() 358s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_atom_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range1 = range(len(ciffile[__pycitems[0]])) 358s for __pi1 in __loop_range1: 358s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 358s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 358s 358s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 358s 358s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 358s 358s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 358s 358s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 358s 358s 358s molelist = list() 358s dmin = ciffile['_geom.bond_distance_min'] 358s m = 0 358s n = 0 358s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 358s if m1!=0: 358s continue 358s 358s m = drel_runtime.aug_add(m,1) 358s 358s n = drel_runtime.aug_add(n,1) 358s 358s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 358s 358s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 358s 358s while True: 358s connect = "no" 358s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 358s if m2!=m: 358s continue 358s 358s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 358s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 358s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_space_group_symop.id'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range2 = range(len(ciffile[__pycitems[0]])) 358s for ns in __loop_range2: 358s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 358s bxyz,tran = Closest( axyz,a2,ciffile) 358s 358s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 358s 358s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 358s 358s if d>dmin and d %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range1 = range(len(ciffile[__pycitems[0]])) 358s for i in __loop_range1: 358s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 358s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range2 = range(len(ciffile[__pycitems[0]])) 358s for j in __loop_range2: 358s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 358s continue 358s 358s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 358s 358s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 358s continue 358s 358s 358s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 358s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 358s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 358s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 358s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 358s 358s 358s 358s 358s 358s 358s Target id: _cell.reciprocal_orthogonal_matrix 358s Target id: _cell.vector_b 358s Target id: _atom_site.site_symmetry_multiplicity 358s Found explicit loop category alias: a for atom_site 358s Target id: _refln.sin_theta_over_lambda 358s Found explicit loop category alias: r for refln 358s Target id: _refln.f_complex 358s Found explicit loop category alias: r for refln 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_type_scat 358s Target id: _diffrn_reflns_transf_matrix.tij 358s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 358s Target id: _cell.convert_uiso_to_uij 358s Found explicit loop category alias: c for cell 358s Target id: _geom_angle.value 358s Found explicit loop category alias: a for geom_angle 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _atom_sites_cartn_transform.mat_13 358s Target id: _cell.volume 358s Found explicit loop category alias: c for cell 358s Target id: _geom_hbond.angle_dha 358s Found explicit loop category alias: a for geom_hbond 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _diffrn_reflns.limit_max 358s Found explicit loop category alias: t for diffrn_reflns 358s Target id: _cell.vector_a 358s Target id: _cell.reciprocal_angle_gamma 358s Found explicit loop category alias: c for cell 358s Target id: _atom_sites_cartn_transform.mat_12 358s Target id: _exptl_crystal_face.hkl 358s Found explicit loop category alias: f for exptl_crystal_face 358s Target id: _refine_diff.density_min 358s Target id: _reflns.limit_min 358s Found explicit loop category alias: t for reflns 358s Target id: _space_group_symop.seitz_matrix 358s Target id: _diffrn_orient_matrix.ubij 358s Found explicit loop category alias: o for diffrn_orient_matrix 358s Target id: _geom_contact.distance 358s Found explicit loop category alias: c for geom_contact 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _cell.reciprocal_length_a 358s Target id: _model_site.type_symbol 358s Target id: _cell.reciprocal_metric_tensor 358s Found explicit loop category alias: c for cell 358s Target id: _cell_measurement_refln.hkl 358s Found explicit loop category alias: c for cell_measurement_refln 358s Target id: _atom_type_scat.cromer_mann_coeffs 358s Found explicit loop category alias: t for atom_type_scat 358s Target id: _refln.intensity_calc 358s Target id: _atom_site.type_symbol 358s Target id: _reflns.limit_max 358s Found explicit loop category alias: t for reflns 358s Target id: _refine_diff.density_max 358s Target id: _diffrn_refln.hkl 358s Found explicit loop category alias: a for diffrn_refln 358s Target id: _atom_type.key 358s Target id: _refln.form_factor_table 358s Found explicit loop category alias: r for refln 358s Target id: _atom_sites_cartn_transform.mat_11 358s Target id: _cell.vector_c 358s Target id: _refln.f_squared_meas 358s Target id: _refine_ls.f_calc_precision 358s Target id: _space_group_symop.id 358s Target id: _exptl_crystal.f_000 358s Target id: _atom_type_scat.dispersion 358s Found explicit loop category alias: s for atom_type_scat 358s Target id: _cell.convert_uij_to_betaij 358s Found explicit loop category alias: c for cell 358s Target id: _cell.reciprocal_vector_b 358s Found explicit loop category alias: c for cell 358s Target id: _refln.hkl 358s Found explicit loop category alias: r for refln 358s Target id: _cell.reciprocal_length_b 358s Target id: _atom_sites_cartn_transform.mat_32 358s Target id: _refln.phase_calc 358s Target id: _model_site.cartn_xyz 358s Found explicit loop category alias: m for model_site 358s Target id: _refln.b_meas 358s Target id: _atom_site.tensor_beta 358s Found explicit loop category alias: a for atom_site 358s Target id: _space_group.multiplicity 358s Target id: geom_angle 358s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 358s dmin = ciffile['_geom.bond_distance_min'] 358s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range1 = range(len(ciffile[__pycitems[0]])) 358s for i in __loop_range1: 358s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 358s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range2 = range(len(ciffile[__pycitems[0]])) 358s for j in __loop_range2: 358s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 358s continue 358s 358s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 358s 358s d1 = numpy.linalg.norm( v1) 358s 358s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 358s continue 358s 358s 358s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 358s 358s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range3 = range(len(ciffile[__pycitems[0]])) 358s __loop_range3 = [a for a in __loop_range3 if a > j] 358s for k in __loop_range3: 358s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 358s continue 358s 358s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 358s 358s d2 = numpy.linalg.norm( v2) 358s 358s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 358s continue 358s 358s 358s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 358s 358s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 358s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 358s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 358s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 358s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 358s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 358s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 358s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 358s 358s 358s 358s 358s 358s 358s 358s 358s Target id: _cell.reciprocal_vector_c 358s Found explicit loop category alias: c for cell 358s Target id: _cell.reciprocal_vector_a 358s Found explicit loop category alias: c for cell 358s Target id: _refln.f_meas 358s Target id: _atom_sites_cartn_transform.mat_22 358s Target id: _refln.f_squared_calc 358s Target id: _cell.atomic_mass 358s Target id: _geom_bond.distance 358s Found explicit loop category alias: b for geom_bond 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _atom_sites_fract_transform.matrix 358s Found explicit loop category alias: a for atom_sites_fract_transform 358s Target id: _cell.reciprocal_length_c 358s Target id: atom_type 358s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 358s typelist = list() 358s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_atom_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range1 = range(len(ciffile[__pycitems[0]])) 358s for __pi1 in __loop_range1: 358s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 358s if type not in typelist: 358s typelist = drel_runtime.aug_append(typelist,type) 358s 358s 358s 358s for type in copy(typelist): 358s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 358s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 358s 358s 358s 358s Target id: _cell.reciprocal_angle_alpha 358s Found explicit loop category alias: c for cell 358s Target id: _exptl_crystal.colour 358s Target id: _refln.f_squared_meas_su 358s Target id: _space_group_symop.r 358s Target id: _model_site.fract_xyz 358s Found explicit loop category alias: m for model_site 358s Found category used as item tag: subscribing 358s Set sub_subject to atom_site 358s Target id: _space_group.crystal_system 358s Target id: _atom_type_scat.hi_ang_fox_coeffs 358s Found explicit loop category alias: t for atom_type_scat 358s Target id: _refln.f_meas_su 358s Target id: _diffrn_orient_refln.hkl 358s Found explicit loop category alias: a for diffrn_orient_refln 358s Target id: geom_contact 358s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 358s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range1 = range(len(ciffile[__pycitems[0]])) 358s for __pi1 in __loop_range1: 358s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 358s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 358s 358s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_model_site.label'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range2 = range(len(ciffile[__pycitems[0]])) 358s for __pi2 in __loop_range2: 358s if ciffile["_model_site.symop"][__pi2]!='1_555': 358s continue 358s 358s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 358s 358s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 358s 358s label = ciffile["_model_site.label"][__pi2] 358s 358s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 358s print('names in cat = %s' % repr(__pyallitems)) 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('names in cat -> %s' % repr(__pycitems)) 358s if len(__pycitems)==0: 358s __pydummy = ciffile['_space_group_symop.id'] 358s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 358s print('After category creation, names in cat ->' + repr(__pycitems)) 358s 358s __loop_range3 = range(len(ciffile[__pycitems[0]])) 358s for ns in __loop_range3: 358s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 358s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 358s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 358s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 358s tran = list( StarList([i,j,k])) 358s bxyz = drel_runtime.drel_add(axyz,tran) 358s 358s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 358s 358s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 358s 358s if dradc: 358s continue 358s 358s 358s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 358s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 358s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 358s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 358s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 358s 358s 358s 358s 358s 358s 358s 358s 358s 358s 358s 359s 359s Target id: _atom_sites_cartn_transform.mat_21 359s Target id: _refln.a_meas 359s Target id: _atom_site_aniso.matrix_b 359s Found explicit loop category alias: a for atom_site_aniso 359s Target id: _geom_hbond.distance_da 359s Found explicit loop category alias: g for geom_hbond 359s Found category used as item tag: subscribing 359s Set sub_subject to atom_site 359s Found category used as item tag: subscribing 359s Set sub_subject to atom_site 359s Target id: _atom_type.number_in_cell 359s Found explicit loop category alias: t for atom_type 359s Target id: _refln.f_calc 359s Target id: _space_group_symop.rt 359s Target id: _reflns_shell.d_res_limits 359s Found explicit loop category alias: s for reflns_shell 359s Target id: _geom_hbond.distance_ha 359s Found explicit loop category alias: g for geom_hbond 359s Found category used as item tag: subscribing 359s Set sub_subject to atom_site 359s Found category used as item tag: subscribing 359s Set sub_subject to atom_site 359s Target id: _model_site.radius_bond 359s Found explicit loop category alias: m for model_site 359s Found category used as item tag: subscribing 359s Set sub_subject to atom_type 359s Target id: _model_site.adp_matrix_beta 359s Found explicit loop category alias: m for model_site 359s Set sub_subject to atom_site 359s Set sub_subject to space_group_symop 359s Target id: _cell.orthogonal_matrix 359s Found explicit loop category alias: c for cell 359s Target id: _exptl_crystal.density_diffrn 359s Target id: _model_site.adp_eigen_system 359s Target id: _refine_diff.density_rms 359s Target id: geom_torsion 359s Syntax error at position 1410, line 141161 token =, value = 359s Surrounding text: .atom_site_label_1 = m1.label 359s .atom_site_label_2 *= m2.label 359s .atom_site_label_3 = m3.label 359s 359s Syntax error in method for geom_torsion; leaving as is 359s ("", 'SyntaxError()') 359s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 359s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 359s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 359s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 359s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 359s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 359s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 359s tok = call_errorfunc(self.errorfunc, errtoken, self) 359s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 359s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 359s r = errorfunc(token) 359s ^^^^^^^^^^^^^^^^ 359s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 359s raise SyntaxError 359s None 359s Target id: _atom_site.cartn_xyz 359s Found explicit loop category alias: a for atom_site 359s Target id: _atom_site_aniso.type_symbol 359s Target id: _atom_site_aniso.matrix_u 359s Found explicit loop category alias: a for atom_site_aniso 359s Target id: _atom_sites_cartn_transform.mat_31 359s Target id: _atom_type_scat.dispersion_real 359s Found explicit loop category alias: q for atom_type_scat 359s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 359s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 359s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 359s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 359s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 359s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 359s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 359s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 359s def SymLat (s,ciffile): 359s if s[0]==' ': 359s v = StarList([5,5,5]) 359s 359s else: 359s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 359s 359s SymLat = numpy.subtract(v,5) 359s 359s 359s return SymLat 359s 359s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 359s def SeitzFromJones (j,ciffile): 359s joneschrs = "123456xyz/,+- " 359s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 359s 359s axis = 0 359s 359s sign = 1 359s 359s inum = 0 359s 359s for i in range(0,numpy.subtract(len( j),1)+1,1): 359s c = j[i] 359s if c not in joneschrs: 359s print( 'illegal char in symmetry xyz') 359s 359s 359s if c==' ': 359s continue 359s 359s 359s if c==',': 359s axis = drel_runtime.aug_add(axis,1) 359s inum = 0 359s 359s sign = 1 359s 359s 359s elif c=='+': 359s sign = drel_runtime.drel_dot(+1,1) 359s 359s elif c=='-': 359s sign = drel_runtime.drel_dot(-1,1) 359s 359s elif c=='x': 359s s[axis,0] = sign 359s 359s elif c=='y': 359s s[axis,1] = sign 359s 359s elif c=='z': 359s s[axis,2] = sign 359s 359s else: 359s if inum==0: 359s m = int( c) 359s 359s if inum==1 and c!='/': 359s print( 'illegal num in symmetry xyz') 359s 359s 359s if inum==2: 359s n = int( c) 359s if n==5: 359s print( 'illegal translation in symmetry xyz') 359s 359s 359s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 359s 359s sign = 1 359s 359s 359s 359s inum = drel_runtime.aug_add(inum,1) 359s 359s 359s 359s 359s 359s SeitzFromJones = s 359s 359s 359s return SeitzFromJones 359s 359s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 359s def Closest (v,w,ciffile): 359s d = numpy.subtract(v,w) 359s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 359s 359s Closest = list( [drel_runtime.drel_add(v,t),t]) 359s 359s 359s return Closest 359s 359s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 359s def Symop (n,t,ciffile): 359s d = drel_runtime.drel_add(t,5) 359s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 359s 359s 359s return Symop 359s 359s Set sub_subject to space_group_symop 359s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 359s def SymEquiv (c,x,ciffile): 359s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 359s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 359s 359s 359s return SymEquiv 359s 359s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 359s def AtomType (s,ciffile): 359s m = len( s) 359s n = 1 359s 359s if m>1 and s[1] not in '0123456789': 359s n = 2 359s 359s 359s if m>2 and s[2] in '+-': 359s n = 3 359s 359s 359s if m>3 and s[3] in '+-': 359s n = 4 359s 359s 359s AtomType = s[0:n] 359s 359s 359s return AtomType 359s 359s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 359s def SymKey (s,ciffile): 359s if s=='.': 359s n = 1 359s 359s else: 359s n = int( s[0]) 359s 359s SymKey = n 359s 359s 359s return SymKey 359s 359s demo_dic0.1.1 is a DDLm dictionary 359s Import mode All applied to following frames 359s [] 359s Loopable cats:['array_element_size', 'diffrn_detector_monolithic', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan', 'diffrn_radiation', 'goniometer_axis', 'diffrn_scan_simple', 'diffrn_detector', 'scan_array_data', 'detector_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'simple_data_axis', 'array_structure_list_section', 'array_structure_list', 'diffrn_detector_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'diffrn_detector_monolithic_element', 'array_structure', 'diffrn_measurement', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_refln', 'array_intensities', 'simple_array_axis'] 359s Expansion list:{} 359s Expansion cat/obj values: {} 359s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure': [['_array_structure.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']]} 359s Doing full dictionary initialisation 359s Target id: _axis.vector_convention2 359s Target id: _axis.vector[2] 359s Target id: _scan_array_data.array_data 359s Found explicit loop category alias: sad for scan_array_data 359s Set sub_subject to diffrn_scan 359s Set sub_subject to diffrn_scan_frame 359s Set sub_subject to full_frame 359s Set sub_subject to array_data 359s Target id: _diffrn_data_frame.detector_element_key 359s Target id: _array_structure_list_axis.id 359s Target id: scan_array_data 359s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 359s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range1 = range(len(ciffile[__pycitems[0]])) 359s for __pi1 in __loop_range1: 359s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 359s 359s 359s 359s Target id: _diffrn_scan.number_of_scanned_axes 359s Found explicit loop category alias: ds for diffrn_scan 359s Target id: diffrn_scan_frame 359s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 359s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 359s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 359s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 359s 359s 359s 359s Target id: _diffrn_detector_element.key 359s Target id: simple_data_axis 359s Set sub_subject to diffrn_scan 359s Set sub_subject to full_frame 359s Set sub_subject to diffrn_scan_simple 359s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 359s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_scan_array_data.scan_id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range1 = range(len(ciffile[__pycitems[0]])) 359s for __pi1 in __loop_range1: 359s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 359s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 359s 359s frame_key = StarList([scan_id,one_frame_id]) 359s 359s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 359s 359s maxprec = 0 359s 359s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_array_structure_list.array_id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range2 = range(len(ciffile[__pycitems[0]])) 359s for __pi2 in __loop_range2: 359s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 359s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 359s precedence = ciffile["_array_structure_list.precedence"][__pi2] 359s 359s maxprec = max( StarList([maxprec,precedence])) 359s 359s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range3 = range(len(ciffile[__pycitems[0]])) 359s for __pi3 in __loop_range3: 359s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 359s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 359s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 359s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 359s 359s 359s 359s 359s 359s 359s 359s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 359s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 359s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 359s 359s 359s 359s 359s Target id: _axis.offset_convention2 359s Target id: _diffrn_scan_simple.axis_id 359s Found explicit loop category alias: dss for diffrn_scan_simple 359s Target id: _full_frame.frame_id 359s Target id: _diffrn_detector.number_of_elements 359s Found explicit loop category alias: dd for diffrn_detector 359s Target id: diffrn_scan_simple_frames 359s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 359s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_scan_array_data.scan_id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range1 = range(len(ciffile[__pycitems[0]])) 359s for __pi1 in __loop_range1: 359s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 359s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 359s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 359s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 359s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 359s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 359s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 359s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 359s 359s 359s 359s 359s Target id: _diffrn_scan_frame.key 359s Target id: _diffrn_scan_axis.key 359s Target id: _simple_array_axis.offset_convention2 359s Found explicit loop category alias: saa for simple_array_axis 359s Target id: _axis.vector[1] 359s Target id: _diffrn_scan_simple_frames.id 359s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 359s Target id: _diffrn_detector_monolithic_element.key 359s Target id: _axis.key 359s Target id: _array_structure_list.id 359s Target id: _diffrn_data_frame.key 359s Found explicit loop category alias: ddf for diffrn_data_frame 359s Target id: _axis.vector 359s Target id: array_data 359s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 359s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range2 = range(len(ciffile[__pycitems[0]])) 359s for __pi2 in __loop_range2: 359s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 359s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 359s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 359s 359s 359s 359s 359s Target id: _full_frame.scan_id 359s Target id: _axis.vector[3] 359s Target id: _simple_array_axis.vector_convention2 359s Found explicit loop category alias: saa for simple_array_axis 359s Target id: _axis.offset 359s Target id: _full_frame.id 359s Target id: _diffrn_scan.frame_id_start 359s Found explicit loop category alias: ds for diffrn_scan 359s Target id: _diffrn_scan.number_of_detectors 359s Target id: simple_array_axis 359s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 359s seen_sets = list() 359s seen_axes = list() 359s coupled_sets = list() 359s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range1 = range(len(ciffile[__pycitems[0]])) 359s for __pi1 in __loop_range1: 359s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 359s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 359s 359s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 359s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 359s 359s else: 359s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 359s 359s 359s 359s coupled_axes = list() 359s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range2 = range(len(ciffile[__pycitems[0]])) 359s for __pi2 in __loop_range2: 359s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 359s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 359s 359s 359s __pyallitems = {'_axis.offset[2]', '_axis.depends_on', '_axis.vector[2]', '_axis.rotation_axis', '_axis.key', '_axis.type', '_axis.system', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[1]', '_axis.id', '_axis.rotation', '_axis.equipment_component', '_axis.offset[3]', '_axis.offset', '_axis.vector', '_axis.equipment'} 359s print('names in cat = %s' % repr(__pyallitems)) 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('names in cat -> %s' % repr(__pycitems)) 359s if len(__pycitems)==0: 359s __pydummy = ciffile['_axis.id'] 359s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 359s print('After category creation, names in cat ->' + repr(__pycitems)) 359s 359s __loop_range2 = range(len(ciffile[__pycitems[0]])) 359s for __pi2 in __loop_range2: 359s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 359s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 359s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 359s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 359s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 359s 359s 359s 359s 359s All recursive calls will set allow_defaults to False 359s Recursion watch: call stack: ['_diffrn_data_frame.key'] 359s Aliases for _diffrn_data_frame.key: [] 359s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 359s Using _full_frame.id to populate _diffrn_data_frame.key 359s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 359s Source dataname set: {'scan_id', 'frame_id', 'detector_element_id', 'array_id', 'detector_element_key', 'id', 'binary_id'} 359s Target dataname set: {'scan_id', 'detector_element_id', 'detector_id', 'array_id', 'key', 'array_section_id', 'detector_element_key', 'center_fast', 'details', 'id', 'center_slow', 'center_units', 'binary_id'} 359s Projecting through following datanames from full_frame to diffrn_data_frame{'scan_id', 'detector_element_id', 'array_id', 'binary_id'} 359s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 359s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 359s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 359s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 359s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 359s Adding _diffrn_data_frame.key, found pre-existing names: [] 359s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 359s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 359s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 359s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 359s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key'] 359s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 359s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 359s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id']} 359s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 359s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 359s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 359s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id']} 359s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 359s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 359s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 359s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id']} 359s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 359s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 359s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 361s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id']}. 361s Fixing item order for ['_diffrn_data_frame.key'] 361s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 361s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 361s CIF_CORE3.0.06 is a DDLm dictionary 361s Import mode All applied to following frames 361s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 361s TEMPL_ATTR1.4.08 is a DDLm dictionary 361s Import mode All applied to following frames 361s [] 361s Loopable cats:[] 361s Expansion list:{} 361s Expansion cat/obj values: {} 361s Keys for categories{} 361s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 361s COM_VAL1.4.05 is a DDLm dictionary 361s Import mode All applied to following frames 361s [] 361s Loopable cats:[] 361s Expansion list:{} 361s Expansion cat/obj values: {} 361s Keys for categories{} 361s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 361s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 361s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 361s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 361s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 361s Doing full dictionary initialisation 361s Target id: _model_site.radius_contact 361s Found explicit loop category alias: m for model_site 361s Found category used as item tag: subscribing 361s Set sub_subject to atom_type 361s Target id: _cell.metric_tensor 361s Found explicit loop category alias: c for cell 361s Target id: _refln.b_calc 361s Target id: _geom_hbond.distance_dh 361s Found explicit loop category alias: g for geom_hbond 361s Found category used as item tag: subscribing 361s Set sub_subject to atom_site 361s Found category used as item tag: subscribing 361s Set sub_subject to atom_site 361s Target id: model_site 361s Found category used as item tag: subscribing 361s Set sub_subject to atom_type 361s Found category used as item tag: subscribing 361s Set sub_subject to atom_type 361s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 361s atomlist = list() 361s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 361s print('names in cat = %s' % repr(__pyallitems)) 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('names in cat -> %s' % repr(__pycitems)) 361s if len(__pycitems)==0: 361s __pydummy = ciffile['_atom_site.label'] 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('After category creation, names in cat ->' + repr(__pycitems)) 361s 361s __loop_range1 = range(len(ciffile[__pycitems[0]])) 361s for __pi1 in __loop_range1: 361s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 361s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 361s 361s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 361s 361s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 361s 361s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 361s 361s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 361s 361s 361s molelist = list() 361s dmin = ciffile['_geom.bond_distance_min'] 361s m = 0 361s n = 0 361s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 361s if m1!=0: 361s continue 361s 361s m = drel_runtime.aug_add(m,1) 361s 361s n = drel_runtime.aug_add(n,1) 361s 361s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 361s 361s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 361s 361s while True: 361s connect = "no" 361s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 361s if m2!=m: 361s continue 361s 361s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 361s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 361s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 361s print('names in cat = %s' % repr(__pyallitems)) 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('names in cat -> %s' % repr(__pycitems)) 361s if len(__pycitems)==0: 361s __pydummy = ciffile['_space_group_symop.id'] 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('After category creation, names in cat ->' + repr(__pycitems)) 361s 361s __loop_range2 = range(len(ciffile[__pycitems[0]])) 361s for ns in __loop_range2: 361s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 361s bxyz,tran = Closest( axyz,a2,ciffile) 361s 361s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 361s 361s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 361s 361s if d>dmin and d %s' % repr(__pycitems)) 361s if len(__pycitems)==0: 361s __pydummy = ciffile['_model_site.label'] 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('After category creation, names in cat ->' + repr(__pycitems)) 361s 361s __loop_range1 = range(len(ciffile[__pycitems[0]])) 361s for i in __loop_range1: 361s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 361s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 361s print('names in cat = %s' % repr(__pyallitems)) 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('names in cat -> %s' % repr(__pycitems)) 361s if len(__pycitems)==0: 361s __pydummy = ciffile['_model_site.label'] 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('After category creation, names in cat ->' + repr(__pycitems)) 361s 361s __loop_range2 = range(len(ciffile[__pycitems[0]])) 361s for j in __loop_range2: 361s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 361s continue 361s 361s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 361s 361s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 361s continue 361s 361s 361s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 361s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 361s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 361s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 361s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 361s 361s 361s 361s 361s 361s 361s Target id: _cell.reciprocal_orthogonal_matrix 361s Target id: _cell.vector_b 361s Target id: _atom_site.site_symmetry_multiplicity 361s Found explicit loop category alias: a for atom_site 361s Target id: _refln.sin_theta_over_lambda 361s Found explicit loop category alias: r for refln 361s Target id: _refln.f_complex 361s Found explicit loop category alias: r for refln 361s Found category used as item tag: subscribing 361s Set sub_subject to atom_type_scat 361s Target id: _diffrn_reflns_transf_matrix.tij 361s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 361s Target id: _cell.convert_uiso_to_uij 361s Found explicit loop category alias: c for cell 361s Target id: _geom_angle.value 361s Found explicit loop category alias: a for geom_angle 361s Found category used as item tag: subscribing 361s Set sub_subject to atom_site 361s Target id: _atom_sites_cartn_transform.mat_13 361s Target id: _cell.volume 361s Found explicit loop category alias: c for cell 361s Target id: _geom_hbond.angle_dha 361s Found explicit loop category alias: a for geom_hbond 361s Found category used as item tag: subscribing 361s Set sub_subject to atom_site 361s Target id: _diffrn_reflns.limit_max 361s Found explicit loop category alias: t for diffrn_reflns 361s Target id: _cell.vector_a 361s Target id: _cell.reciprocal_angle_gamma 361s Found explicit loop category alias: c for cell 361s Target id: _atom_sites_cartn_transform.mat_12 361s Target id: _exptl_crystal_face.hkl 361s Found explicit loop category alias: f for exptl_crystal_face 361s Target id: _refine_diff.density_min 361s Target id: _reflns.limit_min 361s Found explicit loop category alias: t for reflns 361s Target id: _space_group_symop.seitz_matrix 361s Target id: _diffrn_orient_matrix.ubij 361s Found explicit loop category alias: o for diffrn_orient_matrix 361s Target id: _geom_contact.distance 361s Found explicit loop category alias: c for geom_contact 361s Found category used as item tag: subscribing 361s Set sub_subject to atom_site 361s Target id: _cell.reciprocal_length_a 361s Target id: _model_site.type_symbol 361s Target id: _cell.reciprocal_metric_tensor 361s Found explicit loop category alias: c for cell 361s Target id: _cell_measurement_refln.hkl 361s Found explicit loop category alias: c for cell_measurement_refln 361s Target id: _atom_type_scat.cromer_mann_coeffs 361s Found explicit loop category alias: t for atom_type_scat 361s Target id: _refln.intensity_calc 361s Target id: _atom_site.type_symbol 361s Target id: _reflns.limit_max 361s Found explicit loop category alias: t for reflns 361s Target id: _refine_diff.density_max 361s Target id: _diffrn_refln.hkl 361s Found explicit loop category alias: a for diffrn_refln 361s Target id: _atom_type.key 361s Target id: _refln.form_factor_table 361s Found explicit loop category alias: r for refln 361s Target id: _atom_sites_cartn_transform.mat_11 361s Target id: _cell.vector_c 361s Target id: _refln.f_squared_meas 361s Target id: _refine_ls.f_calc_precision 361s Target id: _space_group_symop.id 361s Target id: _exptl_crystal.f_000 361s Target id: _atom_type_scat.dispersion 361s Found explicit loop category alias: s for atom_type_scat 361s Target id: _cell.convert_uij_to_betaij 361s Found explicit loop category alias: c for cell 361s Target id: _cell.reciprocal_vector_b 361s Found explicit loop category alias: c for cell 361s Target id: _refln.hkl 361s Found explicit loop category alias: r for refln 361s Target id: _cell.reciprocal_length_b 361s Target id: _atom_sites_cartn_transform.mat_32 361s Target id: _refln.phase_calc 361s Target id: _model_site.cartn_xyz 361s Found explicit loop category alias: m for model_site 361s Target id: _refln.b_meas 361s Target id: _atom_site.tensor_beta 361s Found explicit loop category alias: a for atom_site 361s Target id: _space_group.multiplicity 361s Target id: geom_angle 361s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 361s dmin = ciffile['_geom.bond_distance_min'] 361s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 361s print('names in cat = %s' % repr(__pyallitems)) 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('names in cat -> %s' % repr(__pycitems)) 361s if len(__pycitems)==0: 361s __pydummy = ciffile['_model_site.label'] 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('After category creation, names in cat ->' + repr(__pycitems)) 361s 361s __loop_range1 = range(len(ciffile[__pycitems[0]])) 361s for i in __loop_range1: 361s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 361s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 361s print('names in cat = %s' % repr(__pyallitems)) 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('names in cat -> %s' % repr(__pycitems)) 361s if len(__pycitems)==0: 361s __pydummy = ciffile['_model_site.label'] 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('After category creation, names in cat ->' + repr(__pycitems)) 361s 361s __loop_range2 = range(len(ciffile[__pycitems[0]])) 361s for j in __loop_range2: 361s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 361s continue 361s 361s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 361s 361s d1 = numpy.linalg.norm( v1) 361s 361s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 361s continue 361s 361s 361s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 361s 361s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 361s print('names in cat = %s' % repr(__pyallitems)) 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('names in cat -> %s' % repr(__pycitems)) 361s if len(__pycitems)==0: 361s __pydummy = ciffile['_model_site.label'] 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('After category creation, names in cat ->' + repr(__pycitems)) 361s 361s __loop_range3 = range(len(ciffile[__pycitems[0]])) 361s __loop_range3 = [a for a in __loop_range3 if a > j] 361s for k in __loop_range3: 361s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 361s continue 361s 361s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 361s 361s d2 = numpy.linalg.norm( v2) 361s 361s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 361s continue 361s 361s 361s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 361s 361s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 361s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 361s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 361s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 361s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 361s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 361s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 361s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 361s 361s 361s 361s 361s 361s 361s 361s 361s Target id: _cell.reciprocal_vector_c 361s Found explicit loop category alias: c for cell 361s Target id: _cell.reciprocal_vector_a 361s Found explicit loop category alias: c for cell 361s Target id: _refln.f_meas 361s Target id: _atom_sites_cartn_transform.mat_22 361s Target id: _refln.f_squared_calc 361s Target id: _cell.atomic_mass 361s Target id: _geom_bond.distance 361s Found explicit loop category alias: b for geom_bond 361s Found category used as item tag: subscribing 361s Set sub_subject to atom_site 361s Target id: _atom_sites_fract_transform.matrix 361s Found explicit loop category alias: a for atom_sites_fract_transform 361s Target id: _cell.reciprocal_length_c 361s Target id: atom_type 361s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 361s typelist = list() 361s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 361s print('names in cat = %s' % repr(__pyallitems)) 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('names in cat -> %s' % repr(__pycitems)) 361s if len(__pycitems)==0: 361s __pydummy = ciffile['_atom_site.label'] 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('After category creation, names in cat ->' + repr(__pycitems)) 361s 361s __loop_range1 = range(len(ciffile[__pycitems[0]])) 361s for __pi1 in __loop_range1: 361s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 361s if type not in typelist: 361s typelist = drel_runtime.aug_append(typelist,type) 361s 361s 361s 361s for type in copy(typelist): 361s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 361s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 361s 361s 361s 361s Target id: _cell.reciprocal_angle_alpha 361s Found explicit loop category alias: c for cell 361s Target id: _exptl_crystal.colour 361s Target id: _refln.f_squared_meas_su 361s Target id: _space_group_symop.r 361s Target id: _model_site.fract_xyz 361s Found explicit loop category alias: m for model_site 361s Found category used as item tag: subscribing 361s Set sub_subject to atom_site 361s Target id: _space_group.crystal_system 361s Target id: _atom_type_scat.hi_ang_fox_coeffs 361s Found explicit loop category alias: t for atom_type_scat 361s Target id: _refln.f_meas_su 361s Target id: _diffrn_orient_refln.hkl 361s Found explicit loop category alias: a for diffrn_orient_refln 361s Target id: geom_contact 361s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 361s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 361s print('names in cat = %s' % repr(__pyallitems)) 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('names in cat -> %s' % repr(__pycitems)) 361s if len(__pycitems)==0: 361s __pydummy = ciffile['_model_site.label'] 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('After category creation, names in cat ->' + repr(__pycitems)) 361s 361s __loop_range1 = range(len(ciffile[__pycitems[0]])) 361s for __pi1 in __loop_range1: 361s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 361s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 361s 361s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 361s print('names in cat = %s' % repr(__pyallitems)) 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('names in cat -> %s' % repr(__pycitems)) 361s if len(__pycitems)==0: 361s __pydummy = ciffile['_model_site.label'] 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('After category creation, names in cat ->' + repr(__pycitems)) 361s 361s __loop_range2 = range(len(ciffile[__pycitems[0]])) 361s for __pi2 in __loop_range2: 361s if ciffile["_model_site.symop"][__pi2]!='1_555': 361s continue 361s 361s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 361s 361s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 361s 361s label = ciffile["_model_site.label"][__pi2] 361s 361s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 361s print('names in cat = %s' % repr(__pyallitems)) 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('names in cat -> %s' % repr(__pycitems)) 361s if len(__pycitems)==0: 361s __pydummy = ciffile['_space_group_symop.id'] 361s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 361s print('After category creation, names in cat ->' + repr(__pycitems)) 361s 361s __loop_range3 = range(len(ciffile[__pycitems[0]])) 361s for ns in __loop_range3: 361s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 361s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 361s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 361s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 361s tran = list( StarList([i,j,k])) 361s bxyz = drel_runtime.drel_add(axyz,tran) 361s 361s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 361s 361s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 361s 361s if dradc: 361s continue 361s 361s 361s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 361s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 361s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 361s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 361s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 361s 361s 361s 361s 361s 361s 361s 361s 361s 361s 361s 362s 362s Target id: _atom_sites_cartn_transform.mat_21 362s Target id: _refln.a_meas 362s Target id: _atom_site_aniso.matrix_b 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _geom_hbond.distance_da 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_type.number_in_cell 362s Found explicit loop category alias: t for atom_type 362s Target id: _refln.f_calc 362s Target id: _space_group_symop.rt 362s Target id: _reflns_shell.d_res_limits 362s Found explicit loop category alias: s for reflns_shell 362s Target id: _geom_hbond.distance_ha 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _model_site.radius_bond 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Target id: _model_site.adp_matrix_beta 362s Found explicit loop category alias: m for model_site 362s Set sub_subject to atom_site 362s Set sub_subject to space_group_symop 362s Target id: _cell.orthogonal_matrix 362s Found explicit loop category alias: c for cell 362s Target id: _exptl_crystal.density_diffrn 362s Target id: _model_site.adp_eigen_system 362s Target id: _refine_diff.density_rms 362s Target id: geom_torsion 362s Syntax error at position 1410, line 147882 token =, value = 362s Surrounding text: .atom_site_label_1 = m1.label 362s .atom_site_label_2 *= m2.label 362s .atom_site_label_3 = m3.label 362s 362s Syntax error in method for geom_torsion; leaving as is 362s ("", 'SyntaxError()') 362s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 362s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 362s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 362s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 362s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 362s tok = call_errorfunc(self.errorfunc, errtoken, self) 362s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 362s r = errorfunc(token) 362s ^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 362s raise SyntaxError 362s None 362s Target id: _atom_site.cartn_xyz 362s Found explicit loop category alias: a for atom_site 362s Target id: _atom_site_aniso.type_symbol 362s Target id: _atom_site_aniso.matrix_u 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _atom_sites_cartn_transform.mat_31 362s Target id: _atom_type_scat.dispersion_real 362s Found explicit loop category alias: q for atom_type_scat 362s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 362s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 362s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 362s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 362s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 362s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 362s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 362s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 362s def SymLat (s,ciffile): 362s if s[0]==' ': 362s v = StarList([5,5,5]) 362s 362s else: 362s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 362s 362s SymLat = numpy.subtract(v,5) 362s 362s 362s return SymLat 362s 362s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 362s def SeitzFromJones (j,ciffile): 362s joneschrs = "123456xyz/,+- " 362s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 362s 362s axis = 0 362s 362s sign = 1 362s 362s inum = 0 362s 362s for i in range(0,numpy.subtract(len( j),1)+1,1): 362s c = j[i] 362s if c not in joneschrs: 362s print( 'illegal char in symmetry xyz') 362s 362s 362s if c==' ': 362s continue 362s 362s 362s if c==',': 362s axis = drel_runtime.aug_add(axis,1) 362s inum = 0 362s 362s sign = 1 362s 362s 362s elif c=='+': 362s sign = drel_runtime.drel_dot(+1,1) 362s 362s elif c=='-': 362s sign = drel_runtime.drel_dot(-1,1) 362s 362s elif c=='x': 362s s[axis,0] = sign 362s 362s elif c=='y': 362s s[axis,1] = sign 362s 362s elif c=='z': 362s s[axis,2] = sign 362s 362s else: 362s if inum==0: 362s m = int( c) 362s 362s if inum==1 and c!='/': 362s print( 'illegal num in symmetry xyz') 362s 362s 362s if inum==2: 362s n = int( c) 362s if n==5: 362s print( 'illegal translation in symmetry xyz') 362s 362s 362s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 362s 362s sign = 1 362s 362s 362s 362s inum = drel_runtime.aug_add(inum,1) 362s 362s 362s 362s 362s 362s SeitzFromJones = s 362s 362s 362s return SeitzFromJones 362s 362s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 362s def Closest (v,w,ciffile): 362s d = numpy.subtract(v,w) 362s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 362s 362s Closest = list( [drel_runtime.drel_add(v,t),t]) 362s 362s 362s return Closest 362s 362s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 362s def Symop (n,t,ciffile): 362s d = drel_runtime.drel_add(t,5) 362s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 362s 362s 362s return Symop 362s 362s Set sub_subject to space_group_symop 362s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 362s def SymEquiv (c,x,ciffile): 362s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 362s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 362s 362s 362s return SymEquiv 362s 362s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 362s def AtomType (s,ciffile): 362s m = len( s) 362s n = 1 362s 362s if m>1 and s[1] not in '0123456789': 362s n = 2 362s 362s 362s if m>2 and s[2] in '+-': 362s n = 3 362s 362s 362s if m>3 and s[3] in '+-': 362s n = 4 362s 362s 362s AtomType = s[0:n] 362s 362s 362s return AtomType 362s 362s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 362s def SymKey (s,ciffile): 362s if s=='.': 362s n = 1 362s 362s else: 362s n = int( s[0]) 362s 362s SymKey = n 362s 362s 362s return SymKey 362s 362s demo_dic0.1.1 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:['array_element_size', 'diffrn_detector_monolithic', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan', 'diffrn_radiation', 'goniometer_axis', 'diffrn_scan_simple', 'diffrn_detector', 'scan_array_data', 'detector_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'simple_data_axis', 'array_structure_list_section', 'array_structure_list', 'diffrn_detector_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'diffrn_detector_monolithic_element', 'array_structure', 'diffrn_measurement', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_refln', 'array_intensities', 'simple_array_axis'] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure': [['_array_structure.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']]} 362s Doing full dictionary initialisation 362s Target id: _axis.vector_convention2 362s Target id: _axis.vector[2] 362s Target id: _scan_array_data.array_data 362s Found explicit loop category alias: sad for scan_array_data 362s Set sub_subject to diffrn_scan 362s Set sub_subject to diffrn_scan_frame 362s Set sub_subject to full_frame 362s Set sub_subject to array_data 362s Target id: _diffrn_data_frame.detector_element_key 362s Target id: _array_structure_list_axis.id 362s Target id: scan_array_data 362s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 362s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 362s 362s 362s 362s Target id: _diffrn_scan.number_of_scanned_axes 362s Found explicit loop category alias: ds for diffrn_scan 362s Target id: diffrn_scan_frame 362s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 362s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 362s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 362s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 362s 362s 362s 362s Target id: _diffrn_detector_element.key 362s Target id: simple_data_axis 362s Set sub_subject to diffrn_scan 362s Set sub_subject to full_frame 362s Set sub_subject to diffrn_scan_simple 362s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 362s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_scan_array_data.scan_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 362s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 362s 362s frame_key = StarList([scan_id,one_frame_id]) 362s 362s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 362s 362s maxprec = 0 362s 362s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list.array_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 362s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 362s precedence = ciffile["_array_structure_list.precedence"][__pi2] 362s 362s maxprec = max( StarList([maxprec,precedence])) 362s 362s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for __pi3 in __loop_range3: 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 362s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 362s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 362s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 362s 362s 362s 362s 362s 362s 362s 362s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 362s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 362s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 362s 362s 362s 362s 362s Target id: _axis.offset_convention2 362s Target id: _diffrn_scan_simple.axis_id 362s Found explicit loop category alias: dss for diffrn_scan_simple 362s Target id: _full_frame.frame_id 362s Target id: _diffrn_detector.number_of_elements 362s Found explicit loop category alias: dd for diffrn_detector 362s Target id: diffrn_scan_simple_frames 362s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 362s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_scan_array_data.scan_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 362s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 362s 362s 362s 362s 362s Target id: _diffrn_scan_frame.key 362s Target id: _diffrn_scan_axis.key 362s Target id: _simple_array_axis.offset_convention2 362s Found explicit loop category alias: saa for simple_array_axis 362s Target id: _axis.vector[1] 362s Target id: _diffrn_scan_simple_frames.id 362s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 362s Target id: _diffrn_detector_monolithic_element.key 362s Target id: _axis.key 362s Target id: _array_structure_list.id 362s Target id: _diffrn_data_frame.key 362s Found explicit loop category alias: ddf for diffrn_data_frame 362s Target id: _axis.vector 362s Target id: array_data 362s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 362s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 362s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 362s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 362s 362s 362s 362s 362s Target id: _full_frame.scan_id 362s Target id: _axis.vector[3] 362s Target id: _simple_array_axis.vector_convention2 362s Found explicit loop category alias: saa for simple_array_axis 362s Target id: _axis.offset 362s Target id: _full_frame.id 362s Target id: _diffrn_scan.frame_id_start 362s Found explicit loop category alias: ds for diffrn_scan 362s Target id: _diffrn_scan.number_of_detectors 362s Target id: simple_array_axis 362s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 362s seen_sets = list() 362s seen_axes = list() 362s coupled_sets = list() 362s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 362s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 362s 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 362s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 362s 362s else: 362s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 362s 362s 362s 362s coupled_axes = list() 362s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 362s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 362s 362s 362s __pyallitems = {'_axis.offset[2]', '_axis.depends_on', '_axis.vector[2]', '_axis.rotation_axis', '_axis.key', '_axis.type', '_axis.system', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[1]', '_axis.id', '_axis.rotation', '_axis.equipment_component', '_axis.offset[3]', '_axis.offset', '_axis.vector', '_axis.equipment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_axis.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 362s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 362s 362s 362s 362s 362s All recursive calls will set allow_defaults to False 362s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 362s Aliases for _diffrn_data_frame.binary_id: [] 362s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 362s Using _full_frame.id to populate _diffrn_data_frame.key 362s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 362s Source dataname set: {'scan_id', 'frame_id', 'detector_element_id', 'array_id', 'detector_element_key', 'id', 'binary_id'} 362s Target dataname set: {'scan_id', 'detector_element_id', 'detector_id', 'array_id', 'key', 'array_section_id', 'detector_element_key', 'center_fast', 'details', 'id', 'center_slow', 'center_units', 'binary_id'} 362s Projecting through following datanames from full_frame to diffrn_data_frame{'scan_id', 'detector_element_id', 'array_id', 'binary_id'} 362s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 362s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 362s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 362s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 362s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 362s Adding _diffrn_data_frame.key, found pre-existing names: [] 362s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 362s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 362s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 362s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 362s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key'] 362s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 362s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 362s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id']}. 362s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 362s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 362s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 362s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id']} 362s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 362s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 362s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 362s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id']} 362s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 362s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 362s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 364s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id']} 364s Fixing item order for ['_diffrn_data_frame.key'] 364s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 364s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 364s CIF_CORE3.0.06 is a DDLm dictionary 364s Import mode All applied to following frames 364s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 364s TEMPL_ATTR1.4.08 is a DDLm dictionary 364s Import mode All applied to following frames 364s [] 364s Loopable cats:[] 364s Expansion list:{} 364s Expansion cat/obj values: {} 364s Keys for categories{} 364s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 364s COM_VAL1.4.05 is a DDLm dictionary 364s Import mode All applied to following frames 364s [] 364s Loopable cats:[] 364s Expansion list:{} 364s Expansion cat/obj values: {} 364s Keys for categories{} 364s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 364s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 364s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 364s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 364s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 364s Doing full dictionary initialisation 364s Target id: _model_site.radius_contact 364s Found explicit loop category alias: m for model_site 364s Found category used as item tag: subscribing 364s Set sub_subject to atom_type 364s Target id: _cell.metric_tensor 364s Found explicit loop category alias: c for cell 364s Target id: _refln.b_calc 364s Target id: _geom_hbond.distance_dh 364s Found explicit loop category alias: g for geom_hbond 364s Found category used as item tag: subscribing 364s Set sub_subject to atom_site 364s Found category used as item tag: subscribing 364s Set sub_subject to atom_site 364s Target id: model_site 364s Found category used as item tag: subscribing 364s Set sub_subject to atom_type 364s Found category used as item tag: subscribing 364s Set sub_subject to atom_type 364s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 364s atomlist = list() 364s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 364s print('names in cat = %s' % repr(__pyallitems)) 364s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 364s print('names in cat -> %s' % repr(__pycitems)) 364s if len(__pycitems)==0: 364s __pydummy = ciffile['_atom_site.label'] 364s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 364s print('After category creation, names in cat ->' + repr(__pycitems)) 364s 364s __loop_range1 = range(len(ciffile[__pycitems[0]])) 364s for __pi1 in __loop_range1: 364s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 364s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 364s 364s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 364s 364s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 364s 364s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 364s 364s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 364s 364s 364s molelist = list() 364s dmin = ciffile['_geom.bond_distance_min'] 364s m = 0 364s n = 0 364s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 364s if m1!=0: 364s continue 364s 364s m = drel_runtime.aug_add(m,1) 364s 364s n = drel_runtime.aug_add(n,1) 364s 364s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 364s 364s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 364s 364s while True: 364s connect = "no" 364s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 364s if m2!=m: 364s continue 364s 364s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 364s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 364s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 364s print('names in cat = %s' % repr(__pyallitems)) 364s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 364s print('names in cat -> %s' % repr(__pycitems)) 364s if len(__pycitems)==0: 364s __pydummy = ciffile['_space_group_symop.id'] 364s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 364s print('After category creation, names in cat ->' + repr(__pycitems)) 364s 364s __loop_range2 = range(len(ciffile[__pycitems[0]])) 364s for ns in __loop_range2: 364s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 364s bxyz,tran = Closest( axyz,a2,ciffile) 364s 364s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 364s 364s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 364s 364s if d>dmin and d %s' % repr(__pycitems)) 365s if len(__pycitems)==0: 365s __pydummy = ciffile['_model_site.label'] 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('After category creation, names in cat ->' + repr(__pycitems)) 365s 365s __loop_range1 = range(len(ciffile[__pycitems[0]])) 365s for i in __loop_range1: 365s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 365s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 365s print('names in cat = %s' % repr(__pyallitems)) 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('names in cat -> %s' % repr(__pycitems)) 365s if len(__pycitems)==0: 365s __pydummy = ciffile['_model_site.label'] 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('After category creation, names in cat ->' + repr(__pycitems)) 365s 365s __loop_range2 = range(len(ciffile[__pycitems[0]])) 365s for j in __loop_range2: 365s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 365s continue 365s 365s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 365s 365s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 365s continue 365s 365s 365s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 365s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 365s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 365s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 365s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 365s 365s 365s 365s 365s 365s 365s Target id: _cell.reciprocal_orthogonal_matrix 365s Target id: _cell.vector_b 365s Target id: _atom_site.site_symmetry_multiplicity 365s Found explicit loop category alias: a for atom_site 365s Target id: _refln.sin_theta_over_lambda 365s Found explicit loop category alias: r for refln 365s Target id: _refln.f_complex 365s Found explicit loop category alias: r for refln 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_type_scat 365s Target id: _diffrn_reflns_transf_matrix.tij 365s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 365s Target id: _cell.convert_uiso_to_uij 365s Found explicit loop category alias: c for cell 365s Target id: _geom_angle.value 365s Found explicit loop category alias: a for geom_angle 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Target id: _atom_sites_cartn_transform.mat_13 365s Target id: _cell.volume 365s Found explicit loop category alias: c for cell 365s Target id: _geom_hbond.angle_dha 365s Found explicit loop category alias: a for geom_hbond 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Target id: _diffrn_reflns.limit_max 365s Found explicit loop category alias: t for diffrn_reflns 365s Target id: _cell.vector_a 365s Target id: _cell.reciprocal_angle_gamma 365s Found explicit loop category alias: c for cell 365s Target id: _atom_sites_cartn_transform.mat_12 365s Target id: _exptl_crystal_face.hkl 365s Found explicit loop category alias: f for exptl_crystal_face 365s Target id: _refine_diff.density_min 365s Target id: _reflns.limit_min 365s Found explicit loop category alias: t for reflns 365s Target id: _space_group_symop.seitz_matrix 365s Target id: _diffrn_orient_matrix.ubij 365s Found explicit loop category alias: o for diffrn_orient_matrix 365s Target id: _geom_contact.distance 365s Found explicit loop category alias: c for geom_contact 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Target id: _cell.reciprocal_length_a 365s Target id: _model_site.type_symbol 365s Target id: _cell.reciprocal_metric_tensor 365s Found explicit loop category alias: c for cell 365s Target id: _cell_measurement_refln.hkl 365s Found explicit loop category alias: c for cell_measurement_refln 365s Target id: _atom_type_scat.cromer_mann_coeffs 365s Found explicit loop category alias: t for atom_type_scat 365s Target id: _refln.intensity_calc 365s Target id: _atom_site.type_symbol 365s Target id: _reflns.limit_max 365s Found explicit loop category alias: t for reflns 365s Target id: _refine_diff.density_max 365s Target id: _diffrn_refln.hkl 365s Found explicit loop category alias: a for diffrn_refln 365s Target id: _atom_type.key 365s Target id: _refln.form_factor_table 365s Found explicit loop category alias: r for refln 365s Target id: _atom_sites_cartn_transform.mat_11 365s Target id: _cell.vector_c 365s Target id: _refln.f_squared_meas 365s Target id: _refine_ls.f_calc_precision 365s Target id: _space_group_symop.id 365s Target id: _exptl_crystal.f_000 365s Target id: _atom_type_scat.dispersion 365s Found explicit loop category alias: s for atom_type_scat 365s Target id: _cell.convert_uij_to_betaij 365s Found explicit loop category alias: c for cell 365s Target id: _cell.reciprocal_vector_b 365s Found explicit loop category alias: c for cell 365s Target id: _refln.hkl 365s Found explicit loop category alias: r for refln 365s Target id: _cell.reciprocal_length_b 365s Target id: _atom_sites_cartn_transform.mat_32 365s Target id: _refln.phase_calc 365s Target id: _model_site.cartn_xyz 365s Found explicit loop category alias: m for model_site 365s Target id: _refln.b_meas 365s Target id: _atom_site.tensor_beta 365s Found explicit loop category alias: a for atom_site 365s Target id: _space_group.multiplicity 365s Target id: geom_angle 365s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 365s dmin = ciffile['_geom.bond_distance_min'] 365s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 365s print('names in cat = %s' % repr(__pyallitems)) 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('names in cat -> %s' % repr(__pycitems)) 365s if len(__pycitems)==0: 365s __pydummy = ciffile['_model_site.label'] 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('After category creation, names in cat ->' + repr(__pycitems)) 365s 365s __loop_range1 = range(len(ciffile[__pycitems[0]])) 365s for i in __loop_range1: 365s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 365s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 365s print('names in cat = %s' % repr(__pyallitems)) 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('names in cat -> %s' % repr(__pycitems)) 365s if len(__pycitems)==0: 365s __pydummy = ciffile['_model_site.label'] 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('After category creation, names in cat ->' + repr(__pycitems)) 365s 365s __loop_range2 = range(len(ciffile[__pycitems[0]])) 365s for j in __loop_range2: 365s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 365s continue 365s 365s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 365s 365s d1 = numpy.linalg.norm( v1) 365s 365s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 365s continue 365s 365s 365s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 365s 365s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 365s print('names in cat = %s' % repr(__pyallitems)) 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('names in cat -> %s' % repr(__pycitems)) 365s if len(__pycitems)==0: 365s __pydummy = ciffile['_model_site.label'] 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('After category creation, names in cat ->' + repr(__pycitems)) 365s 365s __loop_range3 = range(len(ciffile[__pycitems[0]])) 365s __loop_range3 = [a for a in __loop_range3 if a > j] 365s for k in __loop_range3: 365s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 365s continue 365s 365s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 365s 365s d2 = numpy.linalg.norm( v2) 365s 365s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 365s continue 365s 365s 365s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 365s 365s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 365s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 365s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 365s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 365s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 365s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 365s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 365s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 365s 365s 365s 365s 365s 365s 365s 365s 365s Target id: _cell.reciprocal_vector_c 365s Found explicit loop category alias: c for cell 365s Target id: _cell.reciprocal_vector_a 365s Found explicit loop category alias: c for cell 365s Target id: _refln.f_meas 365s Target id: _atom_sites_cartn_transform.mat_22 365s Target id: _refln.f_squared_calc 365s Target id: _cell.atomic_mass 365s Target id: _geom_bond.distance 365s Found explicit loop category alias: b for geom_bond 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Target id: _atom_sites_fract_transform.matrix 365s Found explicit loop category alias: a for atom_sites_fract_transform 365s Target id: _cell.reciprocal_length_c 365s Target id: atom_type 365s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 365s typelist = list() 365s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 365s print('names in cat = %s' % repr(__pyallitems)) 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('names in cat -> %s' % repr(__pycitems)) 365s if len(__pycitems)==0: 365s __pydummy = ciffile['_atom_site.label'] 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('After category creation, names in cat ->' + repr(__pycitems)) 365s 365s __loop_range1 = range(len(ciffile[__pycitems[0]])) 365s for __pi1 in __loop_range1: 365s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 365s if type not in typelist: 365s typelist = drel_runtime.aug_append(typelist,type) 365s 365s 365s 365s for type in copy(typelist): 365s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 365s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 365s 365s 365s 365s Target id: _cell.reciprocal_angle_alpha 365s Found explicit loop category alias: c for cell 365s Target id: _exptl_crystal.colour 365s Target id: _refln.f_squared_meas_su 365s Target id: _space_group_symop.r 365s Target id: _model_site.fract_xyz 365s Found explicit loop category alias: m for model_site 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Target id: _space_group.crystal_system 365s Target id: _atom_type_scat.hi_ang_fox_coeffs 365s Found explicit loop category alias: t for atom_type_scat 365s Target id: _refln.f_meas_su 365s Target id: _diffrn_orient_refln.hkl 365s Found explicit loop category alias: a for diffrn_orient_refln 365s Target id: geom_contact 365s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 365s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 365s print('names in cat = %s' % repr(__pyallitems)) 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('names in cat -> %s' % repr(__pycitems)) 365s if len(__pycitems)==0: 365s __pydummy = ciffile['_model_site.label'] 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('After category creation, names in cat ->' + repr(__pycitems)) 365s 365s __loop_range1 = range(len(ciffile[__pycitems[0]])) 365s for __pi1 in __loop_range1: 365s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 365s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 365s 365s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 365s print('names in cat = %s' % repr(__pyallitems)) 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('names in cat -> %s' % repr(__pycitems)) 365s if len(__pycitems)==0: 365s __pydummy = ciffile['_model_site.label'] 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('After category creation, names in cat ->' + repr(__pycitems)) 365s 365s __loop_range2 = range(len(ciffile[__pycitems[0]])) 365s for __pi2 in __loop_range2: 365s if ciffile["_model_site.symop"][__pi2]!='1_555': 365s continue 365s 365s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 365s 365s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 365s 365s label = ciffile["_model_site.label"][__pi2] 365s 365s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 365s print('names in cat = %s' % repr(__pyallitems)) 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('names in cat -> %s' % repr(__pycitems)) 365s if len(__pycitems)==0: 365s __pydummy = ciffile['_space_group_symop.id'] 365s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 365s print('After category creation, names in cat ->' + repr(__pycitems)) 365s 365s __loop_range3 = range(len(ciffile[__pycitems[0]])) 365s for ns in __loop_range3: 365s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 365s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 365s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 365s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 365s tran = list( StarList([i,j,k])) 365s bxyz = drel_runtime.drel_add(axyz,tran) 365s 365s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 365s 365s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 365s 365s if dradc: 365s continue 365s 365s 365s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 365s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 365s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 365s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 365s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 365s 365s 365s 365s 365s 365s 365s 365s 365s 365s 365s 365s 365s Target id: _atom_sites_cartn_transform.mat_21 365s Target id: _refln.a_meas 365s Target id: _atom_site_aniso.matrix_b 365s Found explicit loop category alias: a for atom_site_aniso 365s Target id: _geom_hbond.distance_da 365s Found explicit loop category alias: g for geom_hbond 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Target id: _atom_type.number_in_cell 365s Found explicit loop category alias: t for atom_type 365s Target id: _refln.f_calc 365s Target id: _space_group_symop.rt 365s Target id: _reflns_shell.d_res_limits 365s Found explicit loop category alias: s for reflns_shell 365s Target id: _geom_hbond.distance_ha 365s Found explicit loop category alias: g for geom_hbond 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_site 365s Target id: _model_site.radius_bond 365s Found explicit loop category alias: m for model_site 365s Found category used as item tag: subscribing 365s Set sub_subject to atom_type 365s Target id: _model_site.adp_matrix_beta 365s Found explicit loop category alias: m for model_site 365s Set sub_subject to atom_site 365s Set sub_subject to space_group_symop 365s Target id: _cell.orthogonal_matrix 365s Found explicit loop category alias: c for cell 365s Target id: _exptl_crystal.density_diffrn 365s Target id: _model_site.adp_eigen_system 365s Target id: _refine_diff.density_rms 365s Target id: geom_torsion 365s Syntax error at position 1410, line 154603 token =, value = 365s Surrounding text: .atom_site_label_1 = m1.label 365s .atom_site_label_2 *= m2.label 365s .atom_site_label_3 = m3.label 365s 365s Syntax error in method for geom_torsion; leaving as is 365s ("", 'SyntaxError()') 365s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 365s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 365s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 365s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 365s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 365s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 365s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 365s tok = call_errorfunc(self.errorfunc, errtoken, self) 365s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 365s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 365s r = errorfunc(token) 365s ^^^^^^^^^^^^^^^^ 365s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 365s raise SyntaxError 365s None 365s Target id: _atom_site.cartn_xyz 365s Found explicit loop category alias: a for atom_site 365s Target id: _atom_site_aniso.type_symbol 365s Target id: _atom_site_aniso.matrix_u 365s Found explicit loop category alias: a for atom_site_aniso 365s Target id: _atom_sites_cartn_transform.mat_31 365s Target id: _atom_type_scat.dispersion_real 365s Found explicit loop category alias: q for atom_type_scat 365s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 365s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 365s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 365s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 365s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 365s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 365s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 365s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 365s def SymLat (s,ciffile): 365s if s[0]==' ': 365s v = StarList([5,5,5]) 365s 365s else: 365s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 365s 365s SymLat = numpy.subtract(v,5) 365s 365s 365s return SymLat 365s 365s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 365s def SeitzFromJones (j,ciffile): 365s joneschrs = "123456xyz/,+- " 365s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 365s 365s axis = 0 365s 365s sign = 1 365s 365s inum = 0 365s 365s for i in range(0,numpy.subtract(len( j),1)+1,1): 365s c = j[i] 365s if c not in joneschrs: 365s print( 'illegal char in symmetry xyz') 365s 365s 365s if c==' ': 365s continue 365s 365s 365s if c==',': 365s axis = drel_runtime.aug_add(axis,1) 365s inum = 0 365s 365s sign = 1 365s 365s 365s elif c=='+': 365s sign = drel_runtime.drel_dot(+1,1) 365s 365s elif c=='-': 365s sign = drel_runtime.drel_dot(-1,1) 365s 365s elif c=='x': 365s s[axis,0] = sign 365s 365s elif c=='y': 365s s[axis,1] = sign 365s 365s elif c=='z': 365s s[axis,2] = sign 365s 365s else: 365s if inum==0: 365s m = int( c) 365s 365s if inum==1 and c!='/': 365s print( 'illegal num in symmetry xyz') 365s 365s 365s if inum==2: 365s n = int( c) 365s if n==5: 365s print( 'illegal translation in symmetry xyz') 365s 365s 365s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 365s 365s sign = 1 365s 365s 365s 365s inum = drel_runtime.aug_add(inum,1) 365s 365s 365s 365s 365s 365s SeitzFromJones = s 365s 365s 365s return SeitzFromJones 365s . 365s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 365s def Closest (v,w,ciffile): 365s d = numpy.subtract(v,w) 365s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 365s 365s Closest = list( [drel_runtime.drel_add(v,t),t]) 365s 365s 365s return Closest 365s 365s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 365s def Symop (n,t,ciffile): 365s d = drel_runtime.drel_add(t,5) 365s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 365s 365s 365s return Symop 365s 365s Set sub_subject to space_group_symop 365s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 365s def SymEquiv (c,x,ciffile): 365s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 365s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 365s 365s 365s return SymEquiv 365s 365s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 365s def AtomType (s,ciffile): 365s m = len( s) 365s n = 1 365s 365s if m>1 and s[1] not in '0123456789': 365s n = 2 365s 365s 365s if m>2 and s[2] in '+-': 365s n = 3 365s 365s 365s if m>3 and s[3] in '+-': 365s n = 4 365s 365s 365s AtomType = s[0:n] 365s 365s 365s return AtomType 365s 365s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 365s def SymKey (s,ciffile): 365s if s=='.': 365s n = 1 365s 365s else: 365s n = int( s[0]) 365s 365s SymKey = n 365s 365s 365s return SymKey 365s 365s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 365s _chemical_formula.weight: is_value False provide_value False value '132.07' 365s _cell.length_a: is_value False provide_value False value '11.520(12)' 365s _cell.length_b: is_value False provide_value False value '11.210(11)' 365s _cell.length_c: is_value False provide_value False value '4.920(5)' 365s _cell.angle_alpha: is_value False provide_value False value '90.00000' 365s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 365s _cell.angle_gamma: is_value False provide_value False value '90.00000' 365s _cell.volume: is_value False provide_value False value '635.3' 365s _cell.formula_units_z: is_value False provide_value False value '4' 365s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 365s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 365s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 365s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 365s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 365s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 365s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 365s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 365s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 365s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 365s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 365s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 365s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 365s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 365s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 365s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 365s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 365s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 365s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 365s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 365s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 365s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 365s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 365s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 365s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 365s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 365s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 365s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 365s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 365s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 365s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 365s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 365s 365s _chemical_formula.sum 'C7 H6 O3' 365s _chemical_formula.weight 132.07 365s _symmetry.cell_setting monoclinic 365s _symmetry.space_group_name_H_M P_1_21/a_1 365s _symmetry_space_group_name_Hall -p_2yab 365s loop_ 365s _symmetry_equiv.pos_as_xyz 365s '+x,+y,+z' 365s '1/2-x,1/2+y,-z' 365s '-x,-y,-z' 365s '1/2+x,1/2-y,+z' 365s _cell.length_a 11.520(12) 365s _cell.length_b 11.210(11) 365s _cell.length_c 4.920(5) 365s _cell.angle_alpha 90.00000 365s _cell.angle_beta 90.8331(5) 365s _cell.angle_gamma 90.00000 365s _cell.volume 635.3 365s _cell.formula_units_Z 4 365s _exptl_crystal.density_diffrn 1.444 365s _exptl_crystal.density_meas 1.234 365s _diffrn_radiation.type 'Cu K\a' 365s loop_ 365s _diffrn_radiation_wavelength.id 365s _diffrn_radiation_wavelength.value 365s lambda1 1.5418 365s loop_ 365s _atom_type.symbol 365s _atom_type.oxidation_number 365s _atom_type.atomic_mass 365s _atom_type.number_in_cell 365s O 0 15.999 12 365s C 0 12.011 28 365s H 0 1.008 24 365s loop_ 365s _atom_type_scat.symbol 365s _atom_type_scat.dispersion_real 365s _atom_type_scat.dispersion_imag 365s _atom_type_scat.source 365s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 365s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 365s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 365s loop_ 365s _atom_site.label 365s _atom_site.fract_x 365s _atom_site.fract_y 365s _atom_site.fract_z 365s _atom_site.U_iso_or_equiv 365s _atom_site.adp_type 365s _atom_site.occupancy 365s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 365s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 365s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 365s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 365s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 365s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 365s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 365s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 365s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 365s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 365s loop_ 365s _atom_site_aniso.label 365s _atom_site_aniso.U_11 365s _atom_site_aniso.U_22 365s _atom_site_aniso.U_33 365s _atom_site_aniso.U_12 365s _atom_site_aniso.U_13 365s _atom_site_aniso.U_23 365s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 365s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 365s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 365s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 365s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 365s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 365s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 365s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 365s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 365s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 365s loop_ 365s _model_site.id 365s _model_site.adp_eigen_system 365s [o1 1_555] ? 365s [o2 1_555] ? 365s loop_ 365s _refln.index_h 365s _refln.index_k 365s _refln.index_l 365s _refln.F_meas 365s _refln.F_calc_xtal 365s 0 0 3 26.557 23.993 365s 0 1 1 33.109 32.058 367s 1 1 1 9.008 6.604 367s CIF_CORE3.0.06 is a DDLm dictionary 367s Import mode All applied to following frames 367s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 367s TEMPL_ATTR1.4.08 is a DDLm dictionary 367s Import mode All applied to following frames 367s [] 367s Loopable cats:[] 367s Expansion list:{} 367s Expansion cat/obj values: {} 367s Keys for categories{} 367s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 367s COM_VAL1.4.05 is a DDLm dictionary 367s Import mode All applied to following frames 367s [] 367s Loopable cats:[] 367s Expansion list:{} 367s Expansion cat/obj values: {} 367s Keys for categories{} 367s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 367s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 367s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 367s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 367s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 367s Doing full dictionary initialisation 367s Target id: _model_site.radius_contact 367s Found explicit loop category alias: m for model_site 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_type 367s Target id: _cell.metric_tensor 367s Found explicit loop category alias: c for cell 367s Target id: _refln.b_calc 367s Target id: _geom_hbond.distance_dh 367s Found explicit loop category alias: g for geom_hbond 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_site 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_site 367s Target id: model_site 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_type 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_type 367s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 367s atomlist = list() 367s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 367s print('names in cat = %s' % repr(__pyallitems)) 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('names in cat -> %s' % repr(__pycitems)) 367s if len(__pycitems)==0: 367s __pydummy = ciffile['_atom_site.label'] 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('After category creation, names in cat ->' + repr(__pycitems)) 367s 367s __loop_range1 = range(len(ciffile[__pycitems[0]])) 367s for __pi1 in __loop_range1: 367s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 367s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 367s 367s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 367s 367s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 367s 367s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 367s 367s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 367s 367s 367s molelist = list() 367s dmin = ciffile['_geom.bond_distance_min'] 367s m = 0 367s n = 0 367s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 367s if m1!=0: 367s continue 367s 367s m = drel_runtime.aug_add(m,1) 367s 367s n = drel_runtime.aug_add(n,1) 367s 367s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 367s 367s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 367s 367s while True: 367s connect = "no" 367s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 367s if m2!=m: 367s continue 367s 367s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 367s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 367s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 367s print('names in cat = %s' % repr(__pyallitems)) 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('names in cat -> %s' % repr(__pycitems)) 367s if len(__pycitems)==0: 367s __pydummy = ciffile['_space_group_symop.id'] 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('After category creation, names in cat ->' + repr(__pycitems)) 367s 367s __loop_range2 = range(len(ciffile[__pycitems[0]])) 367s for ns in __loop_range2: 367s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 367s bxyz,tran = Closest( axyz,a2,ciffile) 367s 367s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 367s 367s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 367s 367s if d>dmin and d %s' % repr(__pycitems)) 367s if len(__pycitems)==0: 367s __pydummy = ciffile['_model_site.label'] 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('After category creation, names in cat ->' + repr(__pycitems)) 367s 367s __loop_range1 = range(len(ciffile[__pycitems[0]])) 367s for i in __loop_range1: 367s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 367s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 367s print('names in cat = %s' % repr(__pyallitems)) 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('names in cat -> %s' % repr(__pycitems)) 367s if len(__pycitems)==0: 367s __pydummy = ciffile['_model_site.label'] 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('After category creation, names in cat ->' + repr(__pycitems)) 367s 367s __loop_range2 = range(len(ciffile[__pycitems[0]])) 367s for j in __loop_range2: 367s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 367s continue 367s 367s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 367s 367s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 367s continue 367s 367s 367s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 367s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 367s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 367s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 367s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 367s 367s 367s 367s 367s 367s 367s Target id: _cell.reciprocal_orthogonal_matrix 367s Target id: _cell.vector_b 367s Target id: _atom_site.site_symmetry_multiplicity 367s Found explicit loop category alias: a for atom_site 367s Target id: _refln.sin_theta_over_lambda 367s Found explicit loop category alias: r for refln 367s Target id: _refln.f_complex 367s Found explicit loop category alias: r for refln 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_type_scat 367s Target id: _diffrn_reflns_transf_matrix.tij 367s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 367s Target id: _cell.convert_uiso_to_uij 367s Found explicit loop category alias: c for cell 367s Target id: _geom_angle.value 367s Found explicit loop category alias: a for geom_angle 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_site 367s Target id: _atom_sites_cartn_transform.mat_13 367s Target id: _cell.volume 367s Found explicit loop category alias: c for cell 367s Target id: _geom_hbond.angle_dha 367s Found explicit loop category alias: a for geom_hbond 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_site 367s Target id: _diffrn_reflns.limit_max 367s Found explicit loop category alias: t for diffrn_reflns 367s Target id: _cell.vector_a 367s Target id: _cell.reciprocal_angle_gamma 367s Found explicit loop category alias: c for cell 367s Target id: _atom_sites_cartn_transform.mat_12 367s Target id: _exptl_crystal_face.hkl 367s Found explicit loop category alias: f for exptl_crystal_face 367s Target id: _refine_diff.density_min 367s Target id: _reflns.limit_min 367s Found explicit loop category alias: t for reflns 367s Target id: _space_group_symop.seitz_matrix 367s Target id: _diffrn_orient_matrix.ubij 367s Found explicit loop category alias: o for diffrn_orient_matrix 367s Target id: _geom_contact.distance 367s Found explicit loop category alias: c for geom_contact 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_site 367s Target id: _cell.reciprocal_length_a 367s Target id: _model_site.type_symbol 367s Target id: _cell.reciprocal_metric_tensor 367s Found explicit loop category alias: c for cell 367s Target id: _cell_measurement_refln.hkl 367s Found explicit loop category alias: c for cell_measurement_refln 367s Target id: _atom_type_scat.cromer_mann_coeffs 367s Found explicit loop category alias: t for atom_type_scat 367s Target id: _refln.intensity_calc 367s Target id: _atom_site.type_symbol 367s Target id: _reflns.limit_max 367s Found explicit loop category alias: t for reflns 367s Target id: _refine_diff.density_max 367s Target id: _diffrn_refln.hkl 367s Found explicit loop category alias: a for diffrn_refln 367s Target id: _atom_type.key 367s Target id: _refln.form_factor_table 367s Found explicit loop category alias: r for refln 367s Target id: _atom_sites_cartn_transform.mat_11 367s Target id: _cell.vector_c 367s Target id: _refln.f_squared_meas 367s Target id: _refine_ls.f_calc_precision 367s Target id: _space_group_symop.id 367s Target id: _exptl_crystal.f_000 367s Target id: _atom_type_scat.dispersion 367s Found explicit loop category alias: s for atom_type_scat 367s Target id: _cell.convert_uij_to_betaij 367s Found explicit loop category alias: c for cell 367s Target id: _cell.reciprocal_vector_b 367s Found explicit loop category alias: c for cell 367s Target id: _refln.hkl 367s Found explicit loop category alias: r for refln 367s Target id: _cell.reciprocal_length_b 367s Target id: _atom_sites_cartn_transform.mat_32 367s Target id: _refln.phase_calc 367s Target id: _model_site.cartn_xyz 367s Found explicit loop category alias: m for model_site 367s Target id: _refln.b_meas 367s Target id: _atom_site.tensor_beta 367s Found explicit loop category alias: a for atom_site 367s Target id: _space_group.multiplicity 367s Target id: geom_angle 367s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 367s dmin = ciffile['_geom.bond_distance_min'] 367s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 367s print('names in cat = %s' % repr(__pyallitems)) 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('names in cat -> %s' % repr(__pycitems)) 367s if len(__pycitems)==0: 367s __pydummy = ciffile['_model_site.label'] 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('After category creation, names in cat ->' + repr(__pycitems)) 367s 367s __loop_range1 = range(len(ciffile[__pycitems[0]])) 367s for i in __loop_range1: 367s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 367s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 367s print('names in cat = %s' % repr(__pyallitems)) 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('names in cat -> %s' % repr(__pycitems)) 367s if len(__pycitems)==0: 367s __pydummy = ciffile['_model_site.label'] 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('After category creation, names in cat ->' + repr(__pycitems)) 367s 367s __loop_range2 = range(len(ciffile[__pycitems[0]])) 367s for j in __loop_range2: 367s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 367s continue 367s 367s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 367s 367s d1 = numpy.linalg.norm( v1) 367s 367s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 367s continue 367s 367s 367s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 367s 367s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 367s print('names in cat = %s' % repr(__pyallitems)) 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('names in cat -> %s' % repr(__pycitems)) 367s if len(__pycitems)==0: 367s __pydummy = ciffile['_model_site.label'] 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('After category creation, names in cat ->' + repr(__pycitems)) 367s 367s __loop_range3 = range(len(ciffile[__pycitems[0]])) 367s __loop_range3 = [a for a in __loop_range3 if a > j] 367s for k in __loop_range3: 367s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 367s continue 367s 367s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 367s 367s d2 = numpy.linalg.norm( v2) 367s 367s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 367s continue 367s 367s 367s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 367s 367s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 367s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 367s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 367s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 367s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 367s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 367s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 367s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 367s 367s 367s 367s 367s 367s 367s 367s 367s Target id: _cell.reciprocal_vector_c 367s Found explicit loop category alias: c for cell 367s Target id: _cell.reciprocal_vector_a 367s Found explicit loop category alias: c for cell 367s Target id: _refln.f_meas 367s Target id: _atom_sites_cartn_transform.mat_22 367s Target id: _refln.f_squared_calc 367s Target id: _cell.atomic_mass 367s Target id: _geom_bond.distance 367s Found explicit loop category alias: b for geom_bond 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_site 367s Target id: _atom_sites_fract_transform.matrix 367s Found explicit loop category alias: a for atom_sites_fract_transform 367s Target id: _cell.reciprocal_length_c 367s Target id: atom_type 367s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 367s typelist = list() 367s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 367s print('names in cat = %s' % repr(__pyallitems)) 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('names in cat -> %s' % repr(__pycitems)) 367s if len(__pycitems)==0: 367s __pydummy = ciffile['_atom_site.label'] 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('After category creation, names in cat ->' + repr(__pycitems)) 367s 367s __loop_range1 = range(len(ciffile[__pycitems[0]])) 367s for __pi1 in __loop_range1: 367s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 367s if type not in typelist: 367s typelist = drel_runtime.aug_append(typelist,type) 367s 367s 367s 367s for type in copy(typelist): 367s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 367s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 367s 367s 367s 367s Target id: _cell.reciprocal_angle_alpha 367s Found explicit loop category alias: c for cell 367s Target id: _exptl_crystal.colour 367s Target id: _refln.f_squared_meas_su 367s Target id: _space_group_symop.r 367s Target id: _model_site.fract_xyz 367s Found explicit loop category alias: m for model_site 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_site 367s Target id: _space_group.crystal_system 367s Target id: _atom_type_scat.hi_ang_fox_coeffs 367s Found explicit loop category alias: t for atom_type_scat 367s Target id: _refln.f_meas_su 367s Target id: _diffrn_orient_refln.hkl 367s Found explicit loop category alias: a for diffrn_orient_refln 367s Target id: geom_contact 367s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 367s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 367s print('names in cat = %s' % repr(__pyallitems)) 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('names in cat -> %s' % repr(__pycitems)) 367s if len(__pycitems)==0: 367s __pydummy = ciffile['_model_site.label'] 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('After category creation, names in cat ->' + repr(__pycitems)) 367s 367s __loop_range1 = range(len(ciffile[__pycitems[0]])) 367s for __pi1 in __loop_range1: 367s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 367s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 367s 367s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 367s print('names in cat = %s' % repr(__pyallitems)) 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('names in cat -> %s' % repr(__pycitems)) 367s if len(__pycitems)==0: 367s __pydummy = ciffile['_model_site.label'] 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('After category creation, names in cat ->' + repr(__pycitems)) 367s 367s __loop_range2 = range(len(ciffile[__pycitems[0]])) 367s for __pi2 in __loop_range2: 367s if ciffile["_model_site.symop"][__pi2]!='1_555': 367s continue 367s 367s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 367s 367s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 367s 367s label = ciffile["_model_site.label"][__pi2] 367s 367s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 367s print('names in cat = %s' % repr(__pyallitems)) 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('names in cat -> %s' % repr(__pycitems)) 367s if len(__pycitems)==0: 367s __pydummy = ciffile['_space_group_symop.id'] 367s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 367s print('After category creation, names in cat ->' + repr(__pycitems)) 367s 367s __loop_range3 = range(len(ciffile[__pycitems[0]])) 367s for ns in __loop_range3: 367s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 367s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 367s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 367s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 367s tran = list( StarList([i,j,k])) 367s bxyz = drel_runtime.drel_add(axyz,tran) 367s 367s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 367s 367s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 367s 367s if dradc: 367s continue 367s 367s 367s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 367s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 367s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 367s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 367s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 367s 367s 367s 367s 367s 367s 367s 367s 367s 367s 367s 367s 367s Target id: _atom_sites_cartn_transform.mat_21 367s Target id: _refln.a_meas 367s Target id: _atom_site_aniso.matrix_b 367s Found explicit loop category alias: a for atom_site_aniso 367s Target id: _geom_hbond.distance_da 367s Found explicit loop category alias: g for geom_hbond 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_site 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_site 367s Target id: _atom_type.number_in_cell 367s Found explicit loop category alias: t for atom_type 367s Target id: _refln.f_calc 367s Target id: _space_group_symop.rt 367s Target id: _reflns_shell.d_res_limits 367s Found explicit loop category alias: s for reflns_shell 367s Target id: _geom_hbond.distance_ha 367s Found explicit loop category alias: g for geom_hbond 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_site 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_site 367s Target id: _model_site.radius_bond 367s Found explicit loop category alias: m for model_site 367s Found category used as item tag: subscribing 367s Set sub_subject to atom_type 367s Target id: _model_site.adp_matrix_beta 367s Found explicit loop category alias: m for model_site 367s Set sub_subject to atom_site 367s Set sub_subject to space_group_symop 367s Target id: _cell.orthogonal_matrix 367s Found explicit loop category alias: c for cell 367s Target id: _exptl_crystal.density_diffrn 367s Target id: _model_site.adp_eigen_system 367s Target id: _refine_diff.density_rms 367s Target id: geom_torsion 367s Syntax error at position 1410, line 160657 token =, value = 367s Surrounding text: .atom_site_label_1 = m1.label 367s .atom_site_label_2 *= m2.label 367s .atom_site_label_3 = m3.label 367s 367s Syntax error in method for geom_torsion; leaving as is 367s ("", 'SyntaxError()') 367s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 367s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 367s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 367s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 367s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 367s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 367s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 367s tok = call_errorfunc(self.errorfunc, errtoken, self) 367s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 367s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 367s r = errorfunc(token) 367s ^^^^^^^^^^^^^^^^ 367s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 367s raise SyntaxError 367s None 367s Target id: _atom_site.cartn_xyz 367s Found explicit loop category alias: a for atom_site 367s Target id: _atom_site_aniso.type_symbol 367s Target id: _atom_site_aniso.matrix_u 367s Found explicit loop category alias: a for atom_site_aniso 367s Target id: _atom_sites_cartn_transform.mat_31 367s Target id: _atom_type_scat.dispersion_real 367s Found explicit loop category alias: q for atom_type_scat 367s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 367s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 367s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 367s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 367s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 367s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 367s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 367s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 367s def SymLat (s,ciffile): 367s if s[0]==' ': 367s v = StarList([5,5,5]) 367s 367s else: 367s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 367s 367s SymLat = numpy.subtract(v,5) 367s 367s 367s return SymLat 367s 367s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 367s def SeitzFromJones (j,ciffile): 367s joneschrs = "123456xyz/,+- " 367s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 367s 367s axis = 0 367s 367s sign = 1 367s 367s inum = 0 367s 367s for i in range(0,numpy.subtract(len( j),1)+1,1): 367s c = j[i] 367s if c not in joneschrs: 367s print( 'illegal char in symmetry xyz') 367s 367s 367s if c==' ': 367s continue 367s 367s 367s if c==',': 367s axis = drel_runtime.aug_add(axis,1) 367s inum = 0 367s 367s sign = 1 367s 367s 367s elif c=='+': 367s sign = drel_runtime.drel_dot(+1,1) 367s 367s elif c=='-': 367s sign = drel_runtime.drel_dot(-1,1) 367s 367s elif c=='x': 367s s[axis,0] = sign 367s 367s elif c=='y': 367s s[axis,1] = sign 367s 367s elif c=='z': 367s s[axis,2] = sign 367s 367s else: 367s if inum==0: 367s m = int( c) 367s 367s if inum==1 and c!='/': 367s print( 'illegal num in symmetry xyz') 367s 367s 367s if inum==2: 367s n = int( c) 367s if n==5: 367s print( 'illegal translation in symmetry xyz') 367s 367s 367s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 367s 367s sign = 1 367s 367s 367s 367s inum = drel_runtime.aug_add(inum,1) 367s 367s 367s 367s 367s 367s SeitzFromJones = s 367s 367s 367s return SeitzFromJones 368s 368s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 368s def Closest (v,w,ciffile): 368s d = numpy.subtract(v,w) 368s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 368s 368s Closest = list( [drel_runtime.drel_add(v,t),t]) 368s 368s 368s return Closest 368s 368s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 368s def Symop (n,t,ciffile): 368s d = drel_runtime.drel_add(t,5) 368s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 368s 368s 368s return Symop 368s 368s Set sub_subject to space_group_symop 368s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 368s def SymEquiv (c,x,ciffile): 368s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 368s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 368s 368s 368s return SymEquiv 368s 368s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 368s def AtomType (s,ciffile): 368s m = len( s) 368s n = 1 368s 368s if m>1 and s[1] not in '0123456789': 368s n = 2 368s 368s 368s if m>2 and s[2] in '+-': 368s n = 3 368s 368s 368s if m>3 and s[3] in '+-': 368s n = 4 368s 368s 368s AtomType = s[0:n] 368s 368s 368s return AtomType 368s 368s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 368s def SymKey (s,ciffile): 368s if s=='.': 368s n = 1 368s 368s else: 368s n = int( s[0]) 368s 368s SymKey = n 368s 368s 368s return SymKey 368s 368s demo_dic0.1.1 is a DDLm dictionary 368s Import mode All applied to following frames 368s [] 368s Loopable cats:['array_element_size', 'diffrn_detector_monolithic', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan', 'diffrn_radiation', 'goniometer_axis', 'diffrn_scan_simple', 'diffrn_detector', 'scan_array_data', 'detector_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'simple_data_axis', 'array_structure_list_section', 'array_structure_list', 'diffrn_detector_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'diffrn_detector_monolithic_element', 'array_structure', 'diffrn_measurement', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_refln', 'array_intensities', 'simple_array_axis'] 368s Expansion list:{} 368s Expansion cat/obj values: {} 368s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure': [['_array_structure.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']]} 368s Doing full dictionary initialisation 368s Target id: _axis.vector_convention2 368s Target id: _axis.vector[2] 368s Target id: _scan_array_data.array_data 368s Found explicit loop category alias: sad for scan_array_data 368s Set sub_subject to diffrn_scan 368s Set sub_subject to diffrn_scan_frame 368s Set sub_subject to full_frame 368s Set sub_subject to array_data 368s Target id: _diffrn_data_frame.detector_element_key 368s Target id: _array_structure_list_axis.id 368s Target id: scan_array_data 368s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 368s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 368s print('names in cat = %s' % repr(__pyallitems)) 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('names in cat -> %s' % repr(__pycitems)) 368s if len(__pycitems)==0: 368s __pydummy = ciffile['_'] 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('After category creation, names in cat ->' + repr(__pycitems)) 368s 368s __loop_range1 = range(len(ciffile[__pycitems[0]])) 368s for __pi1 in __loop_range1: 368s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 368s 368s 368s 368s Target id: _diffrn_scan.number_of_scanned_axes 368s Found explicit loop category alias: ds for diffrn_scan 368s Target id: diffrn_scan_frame 368s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 368s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 368s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 368s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 368s 368s 368s 368s Target id: _diffrn_detector_element.key 368s Target id: simple_data_axis 368s Set sub_subject to diffrn_scan 368s Set sub_subject to full_frame 368s Set sub_subject to diffrn_scan_simple 368s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 368s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 368s print('names in cat = %s' % repr(__pyallitems)) 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('names in cat -> %s' % repr(__pycitems)) 368s if len(__pycitems)==0: 368s __pydummy = ciffile['_scan_array_data.scan_id'] 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('After category creation, names in cat ->' + repr(__pycitems)) 368s 368s __loop_range1 = range(len(ciffile[__pycitems[0]])) 368s for __pi1 in __loop_range1: 368s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 368s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 368s 368s frame_key = StarList([scan_id,one_frame_id]) 368s 368s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 368s 368s maxprec = 0 368s 368s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} 368s print('names in cat = %s' % repr(__pyallitems)) 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('names in cat -> %s' % repr(__pycitems)) 368s if len(__pycitems)==0: 368s __pydummy = ciffile['_array_structure_list.array_id'] 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('After category creation, names in cat ->' + repr(__pycitems)) 368s 368s __loop_range2 = range(len(ciffile[__pycitems[0]])) 368s for __pi2 in __loop_range2: 368s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 368s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 368s precedence = ciffile["_array_structure_list.precedence"][__pi2] 368s 368s maxprec = max( StarList([maxprec,precedence])) 368s 368s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 368s print('names in cat = %s' % repr(__pyallitems)) 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('names in cat -> %s' % repr(__pycitems)) 368s if len(__pycitems)==0: 368s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('After category creation, names in cat ->' + repr(__pycitems)) 368s 368s __loop_range3 = range(len(ciffile[__pycitems[0]])) 368s for __pi3 in __loop_range3: 368s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 368s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 368s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 368s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 368s 368s 368s 368s 368s 368s 368s 368s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 368s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 368s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 368s 368s 368s 368s 368s Target id: _axis.offset_convention2 368s Target id: _diffrn_scan_simple.axis_id 368s Found explicit loop category alias: dss for diffrn_scan_simple 368s Target id: _full_frame.frame_id 368s Target id: _diffrn_detector.number_of_elements 368s Found explicit loop category alias: dd for diffrn_detector 368s Target id: diffrn_scan_simple_frames 368s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 368s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 368s print('names in cat = %s' % repr(__pyallitems)) 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('names in cat -> %s' % repr(__pycitems)) 368s if len(__pycitems)==0: 368s __pydummy = ciffile['_scan_array_data.scan_id'] 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('After category creation, names in cat ->' + repr(__pycitems)) 368s 368s __loop_range1 = range(len(ciffile[__pycitems[0]])) 368s for __pi1 in __loop_range1: 368s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 368s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 368s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 368s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 368s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 368s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 368s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 368s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 368s 368s 368s 368s 368s Target id: _diffrn_scan_frame.key 368s Target id: _diffrn_scan_axis.key 368s Target id: _simple_array_axis.offset_convention2 368s Found explicit loop category alias: saa for simple_array_axis 368s Target id: _axis.vector[1] 368s Target id: _diffrn_scan_simple_frames.id 368s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 368s Target id: _diffrn_detector_monolithic_element.key 368s Target id: _axis.key 368s Target id: _array_structure_list.id 368s Target id: _diffrn_data_frame.key 368s Found explicit loop category alias: ddf for diffrn_data_frame 368s Target id: _axis.vector 368s Target id: array_data 368s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 368s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id'} 368s print('names in cat = %s' % repr(__pyallitems)) 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('names in cat -> %s' % repr(__pycitems)) 368s if len(__pycitems)==0: 368s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('After category creation, names in cat ->' + repr(__pycitems)) 368s 368s __loop_range2 = range(len(ciffile[__pycitems[0]])) 368s for __pi2 in __loop_range2: 368s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 368s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 368s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 368s 368s 368s 368s 368s Target id: _full_frame.scan_id 368s Target id: _axis.vector[3] 368s Target id: _simple_array_axis.vector_convention2 368s Found explicit loop category alias: saa for simple_array_axis 368s Target id: _axis.offset 368s Target id: _full_frame.id 368s Target id: _diffrn_scan.frame_id_start 368s Found explicit loop category alias: ds for diffrn_scan 368s Target id: _diffrn_scan.number_of_detectors 368s Target id: simple_array_axis 368s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 368s seen_sets = list() 368s seen_axes = list() 368s coupled_sets = list() 368s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 368s print('names in cat = %s' % repr(__pyallitems)) 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('names in cat -> %s' % repr(__pycitems)) 368s if len(__pycitems)==0: 368s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('After category creation, names in cat ->' + repr(__pycitems)) 368s 368s __loop_range1 = range(len(ciffile[__pycitems[0]])) 368s for __pi1 in __loop_range1: 368s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 368s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 368s 368s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 368s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 368s 368s else: 368s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 368s 368s 368s 368s coupled_axes = list() 368s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 368s print('names in cat = %s' % repr(__pyallitems)) 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('names in cat -> %s' % repr(__pycitems)) 368s if len(__pycitems)==0: 368s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('After category creation, names in cat ->' + repr(__pycitems)) 368s 368s __loop_range2 = range(len(ciffile[__pycitems[0]])) 368s for __pi2 in __loop_range2: 368s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 368s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 368s 368s 368s __pyallitems = {'_axis.offset[2]', '_axis.depends_on', '_axis.vector[2]', '_axis.rotation_axis', '_axis.key', '_axis.type', '_axis.system', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[1]', '_axis.id', '_axis.rotation', '_axis.equipment_component', '_axis.offset[3]', '_axis.offset', '_axis.vector', '_axis.equipment'} 368s print('names in cat = %s' % repr(__pyallitems)) 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('names in cat -> %s' % repr(__pycitems)) 368s if len(__pycitems)==0: 368s __pydummy = ciffile['_axis.id'] 368s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 368s print('After category creation, names in cat ->' + repr(__pycitems)) 368s 368s __loop_range2 = range(len(ciffile[__pycitems[0]])) 368s for __pi2 in __loop_range2: 368s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 368s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 368s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 368s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 368s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 368s 368s 368s 368s 368s All recursive calls will set allow_defaults to False 368s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 368s Aliases for _diffrn_detector_monolithic_element.key: [] 368s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 368s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 368s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 368s Aliases for _diffrn_detector_monolithic.id: [] 368s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 368s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 368s Aliases for _diffrn_detector.number_of_elements: [] 368s Executing function for _diffrn_detector.number_of_elements: 368s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 368s Function passed variables 'adscq210-sn457' 368s names in cat = {'_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id'} 368s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 368s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 368s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 368s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.type', '_diffrn_detector.diffrn_id'] 368s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 368s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 368s Turning [1] into string 368s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 368s Set _diffrn_detector.number_of_elements to derived value [1] 368s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 368s Source dataname set: {'gain_setting', 'number_of_axes', 'description', 'number_of_elements', 'make', 'diffrn_id', 'id', 'layer_thickness'} 368s Target dataname set: {'id'} 368s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 368s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 368s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 368s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 368s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 368s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 368s Fixing item order for ['_diffrn_detector_monolithic.id'] 368s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 368s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457']. 368s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 368s Aliases for _diffrn_detector_element.key: [] 368s Executing function for _diffrn_detector_element.key: 368s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 368s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 368s Function passed variables 'element1' 'adscq210-sn457' 368s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 368s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 368s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 368s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 368s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 368s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 368s Source dataname set: {'reference_center_slow', 'detector_id', 'key', 'reference_center_units', 'reference_center_fast', 'id'} 368s Target dataname set: {'key', 'detector_id', 'id'} 368s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 368s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 368s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 368s Source dataname set: {'id'} 368s Target dataname set: {'key', 'detector_id', 'id'} 368s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 368s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 368s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 368s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 368s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 368s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 368s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 368s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 368s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 368s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 368s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 369s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 369s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] 369s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 369s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 369s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 369s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 369s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 369s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 369s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 369s p,q = ['ADSCQ210-SN457'] 369s [['element1', 'adscq210-sn457']] 369s CIF_CORE3.0.06 is a DDLm dictionary 369s Import mode All applied to following frames 370s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 370s TEMPL_ATTR1.4.08 is a DDLm dictionary 370s Import mode All applied to following frames 370s [] 370s Loopable cats:[] 370s Expansion list:{} 370s Expansion cat/obj values: {} 370s Keys for categories{} 370s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 370s COM_VAL1.4.05 is a DDLm dictionary 370s Import mode All applied to following frames 370s [] 370s Loopable cats:[] 370s Expansion list:{} 370s Expansion cat/obj values: {} 370s Keys for categories{} 370s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 370s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 370s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 370s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 370s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 370s Doing full dictionary initialisation 370s Target id: _model_site.radius_contact 370s Found explicit loop category alias: m for model_site 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_type 370s Target id: _cell.metric_tensor 370s Found explicit loop category alias: c for cell 370s Target id: _refln.b_calc 370s Target id: _geom_hbond.distance_dh 370s Found explicit loop category alias: g for geom_hbond 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: model_site 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_type 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_type 370s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 370s atomlist = list() 370s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_atom_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range1 = range(len(ciffile[__pycitems[0]])) 370s for __pi1 in __loop_range1: 370s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 370s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 370s 370s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 370s 370s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 370s 370s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 370s 370s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 370s 370s 370s molelist = list() 370s dmin = ciffile['_geom.bond_distance_min'] 370s m = 0 370s n = 0 370s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 370s if m1!=0: 370s continue 370s 370s m = drel_runtime.aug_add(m,1) 370s 370s n = drel_runtime.aug_add(n,1) 370s 370s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 370s 370s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 370s 370s while True: 370s connect = "no" 370s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 370s if m2!=m: 370s continue 370s 370s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 370s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 370s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_space_group_symop.id'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range2 = range(len(ciffile[__pycitems[0]])) 370s for ns in __loop_range2: 370s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 370s bxyz,tran = Closest( axyz,a2,ciffile) 370s 370s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 370s 370s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 370s 370s if d>dmin and d %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range1 = range(len(ciffile[__pycitems[0]])) 370s for i in __loop_range1: 370s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 370s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range2 = range(len(ciffile[__pycitems[0]])) 370s for j in __loop_range2: 370s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 370s continue 370s 370s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 370s 370s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 370s continue 370s 370s 370s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 370s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 370s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 370s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 370s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 370s 370s 370s 370s 370s 370s 370s Target id: _cell.reciprocal_orthogonal_matrix 370s Target id: _cell.vector_b 370s Target id: _atom_site.site_symmetry_multiplicity 370s Found explicit loop category alias: a for atom_site 370s Target id: _refln.sin_theta_over_lambda 370s Found explicit loop category alias: r for refln 370s Target id: _refln.f_complex 370s Found explicit loop category alias: r for refln 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_type_scat 370s Target id: _diffrn_reflns_transf_matrix.tij 370s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 370s Target id: _cell.convert_uiso_to_uij 370s Found explicit loop category alias: c for cell 370s Target id: _geom_angle.value 370s Found explicit loop category alias: a for geom_angle 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _atom_sites_cartn_transform.mat_13 370s Target id: _cell.volume 370s Found explicit loop category alias: c for cell 370s Target id: _geom_hbond.angle_dha 370s Found explicit loop category alias: a for geom_hbond 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _diffrn_reflns.limit_max 370s Found explicit loop category alias: t for diffrn_reflns 370s Target id: _cell.vector_a 370s Target id: _cell.reciprocal_angle_gamma 370s Found explicit loop category alias: c for cell 370s Target id: _atom_sites_cartn_transform.mat_12 370s Target id: _exptl_crystal_face.hkl 370s Found explicit loop category alias: f for exptl_crystal_face 370s Target id: _refine_diff.density_min 370s Target id: _reflns.limit_min 370s Found explicit loop category alias: t for reflns 370s Target id: _space_group_symop.seitz_matrix 370s Target id: _diffrn_orient_matrix.ubij 370s Found explicit loop category alias: o for diffrn_orient_matrix 370s Target id: _geom_contact.distance 370s Found explicit loop category alias: c for geom_contact 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _cell.reciprocal_length_a 370s Target id: _model_site.type_symbol 370s Target id: _cell.reciprocal_metric_tensor 370s Found explicit loop category alias: c for cell 370s Target id: _cell_measurement_refln.hkl 370s Found explicit loop category alias: c for cell_measurement_refln 370s Target id: _atom_type_scat.cromer_mann_coeffs 370s Found explicit loop category alias: t for atom_type_scat 370s Target id: _refln.intensity_calc 370s Target id: _atom_site.type_symbol 370s Target id: _reflns.limit_max 370s Found explicit loop category alias: t for reflns 370s Target id: _refine_diff.density_max 370s Target id: _diffrn_refln.hkl 370s Found explicit loop category alias: a for diffrn_refln 370s Target id: _atom_type.key 370s Target id: _refln.form_factor_table 370s Found explicit loop category alias: r for refln 370s Target id: _atom_sites_cartn_transform.mat_11 370s Target id: _cell.vector_c 370s Target id: _refln.f_squared_meas 370s Target id: _refine_ls.f_calc_precision 370s Target id: _space_group_symop.id 370s Target id: _exptl_crystal.f_000 370s Target id: _atom_type_scat.dispersion 370s Found explicit loop category alias: s for atom_type_scat 370s Target id: _cell.convert_uij_to_betaij 370s Found explicit loop category alias: c for cell 370s Target id: _cell.reciprocal_vector_b 370s Found explicit loop category alias: c for cell 370s Target id: _refln.hkl 370s Found explicit loop category alias: r for refln 370s Target id: _cell.reciprocal_length_b 370s Target id: _atom_sites_cartn_transform.mat_32 370s Target id: _refln.phase_calc 370s Target id: _model_site.cartn_xyz 370s Found explicit loop category alias: m for model_site 370s Target id: _refln.b_meas 370s Target id: _atom_site.tensor_beta 370s Found explicit loop category alias: a for atom_site 370s Target id: _space_group.multiplicity 370s Target id: geom_angle 370s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 370s dmin = ciffile['_geom.bond_distance_min'] 370s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range1 = range(len(ciffile[__pycitems[0]])) 370s for i in __loop_range1: 370s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 370s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range2 = range(len(ciffile[__pycitems[0]])) 370s for j in __loop_range2: 370s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 370s continue 370s 370s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 370s 370s d1 = numpy.linalg.norm( v1) 370s 370s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 370s continue 370s 370s 370s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 370s 370s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range3 = range(len(ciffile[__pycitems[0]])) 370s __loop_range3 = [a for a in __loop_range3 if a > j] 370s for k in __loop_range3: 370s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 370s continue 370s 370s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 370s 370s d2 = numpy.linalg.norm( v2) 370s 370s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 370s continue 370s 370s 370s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 370s 370s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 370s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 370s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 370s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 370s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 370s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 370s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 370s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 370s 370s 370s 370s 370s 370s 370s 370s 370s Target id: _cell.reciprocal_vector_c 370s Found explicit loop category alias: c for cell 370s Target id: _cell.reciprocal_vector_a 370s Found explicit loop category alias: c for cell 370s Target id: _refln.f_meas 370s Target id: _atom_sites_cartn_transform.mat_22 370s Target id: _refln.f_squared_calc 370s Target id: _cell.atomic_mass 370s Target id: _geom_bond.distance 370s Found explicit loop category alias: b for geom_bond 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _atom_sites_fract_transform.matrix 370s Found explicit loop category alias: a for atom_sites_fract_transform 370s Target id: _cell.reciprocal_length_c 370s Target id: atom_type 370s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 370s typelist = list() 370s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_atom_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range1 = range(len(ciffile[__pycitems[0]])) 370s for __pi1 in __loop_range1: 370s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 370s if type not in typelist: 370s typelist = drel_runtime.aug_append(typelist,type) 370s 370s 370s 370s for type in copy(typelist): 370s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 370s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 370s 370s 370s 370s Target id: _cell.reciprocal_angle_alpha 370s Found explicit loop category alias: c for cell 370s Target id: _exptl_crystal.colour 370s Target id: _refln.f_squared_meas_su 370s Target id: _space_group_symop.r 370s Target id: _model_site.fract_xyz 370s Found explicit loop category alias: m for model_site 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _space_group.crystal_system 370s Target id: _atom_type_scat.hi_ang_fox_coeffs 370s Found explicit loop category alias: t for atom_type_scat 370s Target id: _refln.f_meas_su 370s Target id: _diffrn_orient_refln.hkl 370s Found explicit loop category alias: a for diffrn_orient_refln 370s Target id: geom_contact 370s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 370s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range1 = range(len(ciffile[__pycitems[0]])) 370s for __pi1 in __loop_range1: 370s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 370s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 370s 370s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_model_site.label'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range2 = range(len(ciffile[__pycitems[0]])) 370s for __pi2 in __loop_range2: 370s if ciffile["_model_site.symop"][__pi2]!='1_555': 370s continue 370s 370s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 370s 370s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 370s 370s label = ciffile["_model_site.label"][__pi2] 370s 370s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 370s print('names in cat = %s' % repr(__pyallitems)) 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('names in cat -> %s' % repr(__pycitems)) 370s if len(__pycitems)==0: 370s __pydummy = ciffile['_space_group_symop.id'] 370s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 370s print('After category creation, names in cat ->' + repr(__pycitems)) 370s 370s __loop_range3 = range(len(ciffile[__pycitems[0]])) 370s for ns in __loop_range3: 370s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 370s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 370s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 370s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 370s tran = list( StarList([i,j,k])) 370s bxyz = drel_runtime.drel_add(axyz,tran) 370s 370s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 370s 370s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 370s 370s if dradc: 370s continue 370s 370s 370s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 370s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 370s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 370s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 370s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 370s 370s 370s 370s 370s 370s 370s 370s 370s 370s 370s 370s 370s Target id: _atom_sites_cartn_transform.mat_21 370s Target id: _refln.a_meas 370s Target id: _atom_site_aniso.matrix_b 370s Found explicit loop category alias: a for atom_site_aniso 370s Target id: _geom_hbond.distance_da 370s Found explicit loop category alias: g for geom_hbond 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _atom_type.number_in_cell 370s Found explicit loop category alias: t for atom_type 370s Target id: _refln.f_calc 370s Target id: _space_group_symop.rt 370s Target id: _reflns_shell.d_res_limits 370s Found explicit loop category alias: s for reflns_shell 370s Target id: _geom_hbond.distance_ha 370s Found explicit loop category alias: g for geom_hbond 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_site 370s Target id: _model_site.radius_bond 370s Found explicit loop category alias: m for model_site 370s Found category used as item tag: subscribing 370s Set sub_subject to atom_type 370s Target id: _model_site.adp_matrix_beta 370s Found explicit loop category alias: m for model_site 370s Set sub_subject to atom_site 370s Set sub_subject to space_group_symop 370s Target id: _cell.orthogonal_matrix 370s Found explicit loop category alias: c for cell 370s Target id: _exptl_crystal.density_diffrn 370s Target id: _model_site.adp_eigen_system 370s Target id: _refine_diff.density_rms 370s Target id: geom_torsion 370s Syntax error at position 1410, line 167378 token =, value = 370s Surrounding text: .atom_site_label_1 = m1.label 370s .atom_site_label_2 *= m2.label 370s .atom_site_label_3 = m3.label 370s 370s Syntax error in method for geom_torsion; leaving as is 370s ("", 'SyntaxError()') 370s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 370s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 370s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 370s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 370s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 370s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 370s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 370s tok = call_errorfunc(self.errorfunc, errtoken, self) 370s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 370s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 370s r = errorfunc(token) 370s ^^^^^^^^^^^^^^^^ 370s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 370s raise SyntaxError 370s None 370s Target id: _atom_site.cartn_xyz 370s Found explicit loop category alias: a for atom_site 370s Target id: _atom_site_aniso.type_symbol 370s Target id: _atom_site_aniso.matrix_u 370s Found explicit loop category alias: a for atom_site_aniso 370s Target id: _atom_sites_cartn_transform.mat_31 370s Target id: _atom_type_scat.dispersion_real 370s Found explicit loop category alias: q for atom_type_scat 370s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 370s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 370s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 370s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 370s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 370s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 370s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 370s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 370s def SymLat (s,ciffile): 370s if s[0]==' ': 370s v = StarList([5,5,5]) 370s 370s else: 370s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 370s 370s SymLat = numpy.subtract(v,5) 370s 370s 370s return SymLat 370s 370s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 370s def SeitzFromJones (j,ciffile): 370s joneschrs = "123456xyz/,+- " 370s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 370s 370s axis = 0 370s 370s sign = 1 370s 370s inum = 0 370s 370s for i in range(0,numpy.subtract(len( j),1)+1,1): 370s c = j[i] 370s if c not in joneschrs: 370s print( 'illegal char in symmetry xyz') 370s 370s 370s if c==' ': 370s continue 370s 370s 370s if c==',': 370s axis = drel_runtime.aug_add(axis,1) 370s inum = 0 370s 370s sign = 1 370s 370s 370s elif c=='+': 370s sign = drel_runtime.drel_dot(+1,1) 370s 370s elif c=='-': 370s sign = drel_runtime.drel_dot(-1,1) 370s 370s elif c=='x': 370s s[axis,0] = sign 370s 370s elif c=='y': 370s s[axis,1] = sign 370s 370s elif c=='z': 370s s[axis,2] = sign 370s 370s else: 370s if inum==0: 370s m = int( c) 370s 370s if inum==1 and c!='/': 370s print( 'illegal num in symmetry xyz') 370s 370s 370s if inum==2: 370s n = int( c) 370s if n==5: 370s print( 'illegal translation in symmetry xyz') 370s 370s 370s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 370s 370s sign = 1 370s 370s 370s 370s inum = drel_runtime.aug_add(inum,1) 370s 370s 370s 370s 370s 370s SeitzFromJones = s 370s 370s 370s return SeitzFromJones 372s . 372s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 372s def Closest (v,w,ciffile): 372s d = numpy.subtract(v,w) 372s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 372s 372s Closest = list( [drel_runtime.drel_add(v,t),t]) 372s 372s 372s return Closest 372s 372s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 372s def Symop (n,t,ciffile): 372s d = drel_runtime.drel_add(t,5) 372s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 372s 372s 372s return Symop 372s 372s Set sub_subject to space_group_symop 372s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 372s def SymEquiv (c,x,ciffile): 372s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 372s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 372s 372s 372s return SymEquiv 372s 372s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 372s def AtomType (s,ciffile): 372s m = len( s) 372s n = 1 372s 372s if m>1 and s[1] not in '0123456789': 372s n = 2 372s 372s 372s if m>2 and s[2] in '+-': 372s n = 3 372s 372s 372s if m>3 and s[3] in '+-': 372s n = 4 372s 372s 372s AtomType = s[0:n] 372s 372s 372s return AtomType 372s 372s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 372s def SymKey (s,ciffile): 372s if s=='.': 372s n = 1 372s 372s else: 372s n = int( s[0]) 372s 372s SymKey = n 372s 372s 372s return SymKey 372s 372s CIF_CORE3.0.06 is a DDLm dictionary 372s Import mode All applied to following frames 372s ['_atom_site.label_component_1', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_atom_type.element_symbol', '_cell.length_a_su', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_phi', '_cell_measurement_refln.index_l', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a4', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.23', '_atom_site.label_component_2', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_h_max', '_atom_site.fract_x', '_cell.angle_gamma', '_atom_site_aniso.b_13_su', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_33', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_diffrn_orient_refln.index_l', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_h', '_atom_site_aniso.b_23_su', '_geom_contact.atom_site_label_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_13_su', '_diffrn_source.target', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns.limit_l_max', '_geom_contact.site_symmetry_1', '_atom_site.fract_x_su', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_1', '_diffrn_orient_refln.angle_theta', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.label', '_atom_type_scat.dispersion_real_mo', '_cell.angle_alpha', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_diffrn_refln.counts_total', '_cell_measurement_refln.index_h', '_diffrn_refln.counts_peak', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_a2', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_type.atomic_number', '_geom_bond.site_symmetry_2', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_l', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_22', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_13', '_cell.angle_beta', '_atom_type_scat.cromer_mann_a3', '_cell.angle_alpha_su', '_atom_site_aniso.b_11', '_diffrn_orient_refln.angle_chi', '_refln.index_l', '_geom_angle.site_symmetry_3', '_atom_site.label_component_3', '_space_group.name_h-m_ref', '_atom_sites_fract_transform.mat_21', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.dispersion_imag_cu', '_atom_site.cartn_x', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_cell.length_b', '_space_group.name_schoenflies', '_atom_site.label_component_5', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_l_min', '_geom_angle.atom_site_label_1', '_cell.length_b_su', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site_aniso.u_11_su', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.b_22_su', '_diffrn_reflns_transf_matrix.32', '_display_colour.hue', '_atom_site_aniso.b_33', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33_su', '_refln.index_k', '_geom_torsion.atom_site_label_3', '_model_site.symop', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_4', '_geom_angle.site_symmetry_1', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_model_site.display_colour', '_cell.length_a', '_atom_site.label_component_4', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_y_su', '_diffrn_refln.index_k', '_exptl_crystal_appearance.hue', '_atom_site.fract_y', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.13', '_cell.length_c_su', '_atom_site.cartn_x_su', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.b_11_su', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns_transf_matrix.31', '_atom_type.radius_bond', '_display_colour.blue', '_atom_type.atomic_mass', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_geom_bond.atom_site_label_1', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_cell.length_c', '_reflns.limit_h_min', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_23', '_exptl_crystal_face.diffr_kappa', '_cell_measurement_refln.index_k', '_display_colour.red', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_cu', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_22', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_11', '_geom_hbond.site_symmetry_h', '_display_colour.green', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_2'] 372s TEMPL_ATTR1.4.08 is a DDLm dictionary 372s Import mode All applied to following frames 372s [] 372s Loopable cats:[] 372s Expansion list:{} 372s Expansion cat/obj values: {} 372s Keys for categories{} 372s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_attr.cif to cached dictionaries 372s COM_VAL1.4.05 is a DDLm dictionary 372s Import mode All applied to following frames 372s [] 372s Loopable cats:[] 372s Expansion list:{} 372s Expansion cat/obj values: {} 372s Keys for categories{} 372s Added file:///tmp/autopkgtest.QyEU2a/build.vCC/src/dictionaries/templ_enum.cif to cached dictionaries 372s Loopable cats:['model_site', 'refine_ls_class', 'display_colour', 'diffrn_reflns_class', 'publ_contact_author', 'geom_bond', 'diffrn_standard_refln', 'publ_body', 'publ_author', 'reflns_shell', 'chemical_conn_bond', 'valence_param', 'citation', 'diffrn_refln', 'space_group_generator', 'publ_manuscript_incl_extra', 'reflns_scale', 'atom_site_aniso', 'citation_editor', 'audit_author', 'diffrn_radiation_wavelength', 'geom_angle', 'audit_link', 'cell_measurement_refln', 'geom_hbond', 'chemical_conn_atom', 'atom_type', 'atom_type_scat', 'space_group_wyckoff', 'diffrn_orient_refln', 'geom_contact', 'diffrn_scale_group', 'valence_ref', 'diffrn_attenuator', 'audit_contact_author', 'refln', 'space_group_symop', 'reflns_class', 'atom_site', 'geom_torsion', 'journal_index', 'exptl_crystal_face', 'citation_author'] 372s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 372s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 372s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'refine_ls_class': [['_refine_ls_class.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'audit_link': [['_audit_link.block_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'journal_index': [['_journal_index.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']]} 373s Doing full dictionary initialisation 373s Target id: _model_site.radius_contact 373s Found explicit loop category alias: m for model_site 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_type 373s Target id: _cell.metric_tensor 373s Found explicit loop category alias: c for cell 373s Target id: _refln.b_calc 373s Target id: _geom_hbond.distance_dh 373s Found explicit loop category alias: g for geom_hbond 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: model_site 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_type 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_type 373s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 373s atomlist = list() 373s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_atom_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for __pi1 in __loop_range1: 373s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 373s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 373s 373s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 373s 373s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 373s 373s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 373s 373s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 373s 373s 373s molelist = list() 373s dmin = ciffile['_geom.bond_distance_min'] 373s m = 0 373s n = 0 373s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 373s if m1!=0: 373s continue 373s 373s m = drel_runtime.aug_add(m,1) 373s 373s n = drel_runtime.aug_add(n,1) 373s 373s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 373s 373s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 373s 373s while True: 373s connect = "no" 373s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 373s if m2!=m: 373s continue 373s 373s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 373s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 373s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_space_group_symop.id'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range2 = range(len(ciffile[__pycitems[0]])) 373s for ns in __loop_range2: 373s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 373s bxyz,tran = Closest( axyz,a2,ciffile) 373s 373s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 373s 373s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 373s 373s if d>dmin and d %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for i in __loop_range1: 373s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 373s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range2 = range(len(ciffile[__pycitems[0]])) 373s for j in __loop_range2: 373s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 373s continue 373s 373s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 373s 373s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 373s continue 373s 373s 373s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 373s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 373s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 373s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 373s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 373s 373s 373s 373s 373s 373s 373s Target id: _cell.reciprocal_orthogonal_matrix 373s Target id: _cell.vector_b 373s Target id: _atom_site.site_symmetry_multiplicity 373s Found explicit loop category alias: a for atom_site 373s Target id: _refln.sin_theta_over_lambda 373s Found explicit loop category alias: r for refln 373s Target id: _refln.f_complex 373s Found explicit loop category alias: r for refln 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_type_scat 373s Target id: _diffrn_reflns_transf_matrix.tij 373s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 373s Target id: _cell.convert_uiso_to_uij 373s Found explicit loop category alias: c for cell 373s Target id: _geom_angle.value 373s Found explicit loop category alias: a for geom_angle 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _atom_sites_cartn_transform.mat_13 373s Target id: _cell.volume 373s Found explicit loop category alias: c for cell 373s Target id: _geom_hbond.angle_dha 373s Found explicit loop category alias: a for geom_hbond 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _diffrn_reflns.limit_max 373s Found explicit loop category alias: t for diffrn_reflns 373s Target id: _cell.vector_a 373s Target id: _cell.reciprocal_angle_gamma 373s Found explicit loop category alias: c for cell 373s Target id: _atom_sites_cartn_transform.mat_12 373s Target id: _exptl_crystal_face.hkl 373s Found explicit loop category alias: f for exptl_crystal_face 373s Target id: _refine_diff.density_min 373s Target id: _reflns.limit_min 373s Found explicit loop category alias: t for reflns 373s Target id: _space_group_symop.seitz_matrix 373s Target id: _diffrn_orient_matrix.ubij 373s Found explicit loop category alias: o for diffrn_orient_matrix 373s Target id: _geom_contact.distance 373s Found explicit loop category alias: c for geom_contact 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _cell.reciprocal_length_a 373s Target id: _model_site.type_symbol 373s Target id: _cell.reciprocal_metric_tensor 373s Found explicit loop category alias: c for cell 373s Target id: _cell_measurement_refln.hkl 373s Found explicit loop category alias: c for cell_measurement_refln 373s Target id: _atom_type_scat.cromer_mann_coeffs 373s Found explicit loop category alias: t for atom_type_scat 373s Target id: _refln.intensity_calc 373s Target id: _atom_site.type_symbol 373s Target id: _reflns.limit_max 373s Found explicit loop category alias: t for reflns 373s Target id: _refine_diff.density_max 373s Target id: _diffrn_refln.hkl 373s Found explicit loop category alias: a for diffrn_refln 373s Target id: _atom_type.key 373s Target id: _refln.form_factor_table 373s Found explicit loop category alias: r for refln 373s Target id: _atom_sites_cartn_transform.mat_11 373s Target id: _cell.vector_c 373s Target id: _refln.f_squared_meas 373s Target id: _refine_ls.f_calc_precision 373s Target id: _space_group_symop.id 373s Target id: _exptl_crystal.f_000 373s Target id: _atom_type_scat.dispersion 373s Found explicit loop category alias: s for atom_type_scat 373s Target id: _cell.convert_uij_to_betaij 373s Found explicit loop category alias: c for cell 373s Target id: _cell.reciprocal_vector_b 373s Found explicit loop category alias: c for cell 373s Target id: _refln.hkl 373s Found explicit loop category alias: r for refln 373s Target id: _cell.reciprocal_length_b 373s Target id: _atom_sites_cartn_transform.mat_32 373s Target id: _refln.phase_calc 373s Target id: _model_site.cartn_xyz 373s Found explicit loop category alias: m for model_site 373s Target id: _refln.b_meas 373s Target id: _atom_site.tensor_beta 373s Found explicit loop category alias: a for atom_site 373s Target id: _space_group.multiplicity 373s Target id: geom_angle 373s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 373s dmin = ciffile['_geom.bond_distance_min'] 373s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for i in __loop_range1: 373s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 373s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range2 = range(len(ciffile[__pycitems[0]])) 373s for j in __loop_range2: 373s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 373s continue 373s 373s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 373s 373s d1 = numpy.linalg.norm( v1) 373s 373s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 373s continue 373s 373s 373s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 373s 373s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range3 = range(len(ciffile[__pycitems[0]])) 373s __loop_range3 = [a for a in __loop_range3 if a > j] 373s for k in __loop_range3: 373s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 373s continue 373s 373s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 373s 373s d2 = numpy.linalg.norm( v2) 373s 373s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 373s continue 373s 373s 373s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 373s 373s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 373s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 373s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 373s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 373s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 373s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 373s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 373s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 373s 373s 373s 373s 373s 373s 373s 373s 373s Target id: _cell.reciprocal_vector_c 373s Found explicit loop category alias: c for cell 373s Target id: _cell.reciprocal_vector_a 373s Found explicit loop category alias: c for cell 373s Target id: _refln.f_meas 373s Target id: _atom_sites_cartn_transform.mat_22 373s Target id: _refln.f_squared_calc 373s Target id: _cell.atomic_mass 373s Target id: _geom_bond.distance 373s Found explicit loop category alias: b for geom_bond 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _atom_sites_fract_transform.matrix 373s Found explicit loop category alias: a for atom_sites_fract_transform 373s Target id: _cell.reciprocal_length_c 373s Target id: atom_type 373s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 373s typelist = list() 373s __pyallitems = {'_atom_site.label_component_3', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.attached_hydrogens', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_13', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_z', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.fract_y', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_y', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site.occupancy', '_atom_site.fract_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_12', '_atom_site.fract_x', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.tensor_beta', '_atom_site.label_component_5', '_atom_site_aniso.matrix_B', '_atom_site.label', '_atom_site_aniso.B_11', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.adp_type', '_atom_site.Cartn_z_su', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_23_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site.type_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site.disorder_assembly', '_atom_site.calc_flag', '_atom_site.label_component_4', '_atom_site.Cartn_x', '_atom_site_aniso.B_22'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_atom_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for __pi1 in __loop_range1: 373s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 373s if type not in typelist: 373s typelist = drel_runtime.aug_append(typelist,type) 373s 373s 373s 373s for type in copy(typelist): 373s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 373s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 373s 373s 373s 373s Target id: _cell.reciprocal_angle_alpha 373s Found explicit loop category alias: c for cell 373s Target id: _exptl_crystal.colour 373s Target id: _refln.f_squared_meas_su 373s Target id: _space_group_symop.r 373s Target id: _model_site.fract_xyz 373s Found explicit loop category alias: m for model_site 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _space_group.crystal_system 373s Target id: _atom_type_scat.hi_ang_fox_coeffs 373s Found explicit loop category alias: t for atom_type_scat 373s Target id: _refln.f_meas_su 373s Target id: _diffrn_orient_refln.hkl 373s Found explicit loop category alias: a for diffrn_orient_refln 373s Target id: geom_contact 373s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 373s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for __pi1 in __loop_range1: 373s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 373s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 373s 373s __pyallitems = {'_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.symop', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.mole_index', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.label'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_model_site.label'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range2 = range(len(ciffile[__pycitems[0]])) 373s for __pi2 in __loop_range2: 373s if ciffile["_model_site.symop"][__pi2]!='1_555': 373s continue 373s 373s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 373s 373s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 373s 373s label = ciffile["_model_site.label"][__pi2] 373s 373s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_space_group_symop.id'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range3 = range(len(ciffile[__pycitems[0]])) 373s for ns in __loop_range3: 373s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 373s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 373s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 373s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 373s tran = list( StarList([i,j,k])) 373s bxyz = drel_runtime.drel_add(axyz,tran) 373s 373s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 373s 373s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 373s 373s if dradc: 373s continue 373s 373s 373s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 373s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 373s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 373s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 373s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 373s 373s 373s 373s 373s 373s 373s 373s 373s 373s 373s 373s 373s Target id: _atom_sites_cartn_transform.mat_21 373s Target id: _refln.a_meas 373s Target id: _atom_site_aniso.matrix_b 373s Found explicit loop category alias: a for atom_site_aniso 373s Target id: _geom_hbond.distance_da 373s Found explicit loop category alias: g for geom_hbond 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _atom_type.number_in_cell 373s Found explicit loop category alias: t for atom_type 373s Target id: _refln.f_calc 373s Target id: _space_group_symop.rt 373s Target id: _reflns_shell.d_res_limits 373s Found explicit loop category alias: s for reflns_shell 373s Target id: _geom_hbond.distance_ha 373s Found explicit loop category alias: g for geom_hbond 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_site 373s Target id: _model_site.radius_bond 373s Found explicit loop category alias: m for model_site 373s Found category used as item tag: subscribing 373s Set sub_subject to atom_type 373s Target id: _model_site.adp_matrix_beta 373s Found explicit loop category alias: m for model_site 373s Set sub_subject to atom_site 373s Set sub_subject to space_group_symop 373s Target id: _cell.orthogonal_matrix 373s Found explicit loop category alias: c for cell 373s Target id: _exptl_crystal.density_diffrn 373s Target id: _model_site.adp_eigen_system 373s Target id: _refine_diff.density_rms 373s Target id: geom_torsion 373s Syntax error at position 1410, line 173432 token =, value = 373s Surrounding text: .atom_site_label_1 = m1.label 373s .atom_site_label_2 *= m2.label 373s .atom_site_label_3 = m3.label 373s 373s Syntax error in method for geom_torsion; leaving as is 373s ("", 'SyntaxError()') 373s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 373s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 373s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 373s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 373s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 373s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 373s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 373s tok = call_errorfunc(self.errorfunc, errtoken, self) 373s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 373s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 373s r = errorfunc(token) 373s ^^^^^^^^^^^^^^^^ 373s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 373s raise SyntaxError 373s None 373s Target id: _atom_site.cartn_xyz 373s Found explicit loop category alias: a for atom_site 373s Target id: _atom_site_aniso.type_symbol 373s Target id: _atom_site_aniso.matrix_u 373s Found explicit loop category alias: a for atom_site_aniso 373s Target id: _atom_sites_cartn_transform.mat_31 373s Target id: _atom_type_scat.dispersion_real 373s Found explicit loop category alias: q for atom_type_scat 373s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 373s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 373s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 373s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 373s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 373s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 373s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 373s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 373s def SymLat (s,ciffile): 373s if s[0]==' ': 373s v = StarList([5,5,5]) 373s 373s else: 373s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 373s 373s SymLat = numpy.subtract(v,5) 373s 373s 373s return SymLat 373s 373s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 373s def SeitzFromJones (j,ciffile): 373s joneschrs = "123456xyz/,+- " 373s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 373s 373s axis = 0 373s 373s sign = 1 373s 373s inum = 0 373s 373s for i in range(0,numpy.subtract(len( j),1)+1,1): 373s c = j[i] 373s if c not in joneschrs: 373s print( 'illegal char in symmetry xyz') 373s 373s 373s if c==' ': 373s continue 373s 373s 373s if c==',': 373s axis = drel_runtime.aug_add(axis,1) 373s inum = 0 373s 373s sign = 1 373s 373s 373s elif c=='+': 373s sign = drel_runtime.drel_dot(+1,1) 373s 373s elif c=='-': 373s sign = drel_runtime.drel_dot(-1,1) 373s 373s elif c=='x': 373s s[axis,0] = sign 373s 373s elif c=='y': 373s s[axis,1] = sign 373s 373s elif c=='z': 373s s[axis,2] = sign 373s 373s else: 373s if inum==0: 373s m = int( c) 373s 373s if inum==1 and c!='/': 373s print( 'illegal num in symmetry xyz') 373s 373s 373s if inum==2: 373s n = int( c) 373s if n==5: 373s print( 'illegal translation in symmetry xyz') 373s 373s 373s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 373s 373s sign = 1 373s 373s 373s 373s inum = drel_runtime.aug_add(inum,1) 373s 373s 373s 373s 373s 373s SeitzFromJones = s 373s 373s 373s return SeitzFromJones 373s 373s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 373s def Closest (v,w,ciffile): 373s d = numpy.subtract(v,w) 373s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 373s 373s Closest = list( [drel_runtime.drel_add(v,t),t]) 373s 373s 373s return Closest 373s 373s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 373s def Symop (n,t,ciffile): 373s d = drel_runtime.drel_add(t,5) 373s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 373s 373s 373s return Symop 373s 373s Set sub_subject to space_group_symop 373s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 373s def SymEquiv (c,x,ciffile): 373s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 373s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 373s 373s 373s return SymEquiv 373s 373s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 373s def AtomType (s,ciffile): 373s m = len( s) 373s n = 1 373s 373s if m>1 and s[1] not in '0123456789': 373s n = 2 373s 373s 373s if m>2 and s[2] in '+-': 373s n = 3 373s 373s 373s if m>3 and s[3] in '+-': 373s n = 4 373s 373s 373s AtomType = s[0:n] 373s 373s 373s return AtomType 373s 373s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 373s def SymKey (s,ciffile): 373s if s=='.': 373s n = 1 373s 373s else: 373s n = int( s[0]) 373s 373s SymKey = n 373s 373s 373s return SymKey 373s 373s demo_dic0.1.1 is a DDLm dictionary 373s Import mode All applied to following frames 373s [] 373s Loopable cats:['array_element_size', 'diffrn_detector_monolithic', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan', 'diffrn_radiation', 'goniometer_axis', 'diffrn_scan_simple', 'diffrn_detector', 'scan_array_data', 'detector_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'simple_data_axis', 'array_structure_list_section', 'array_structure_list', 'diffrn_detector_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'diffrn_detector_monolithic_element', 'array_structure', 'diffrn_measurement', 'array_data', 'diffrn_detector_element', 'full_frame', 'diffrn_refln', 'array_intensities', 'simple_array_axis'] 373s Expansion list:{} 373s Expansion cat/obj values: {} 373s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure': [['_array_structure.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']]} 373s Doing full dictionary initialisation 373s Target id: _axis.vector_convention2 373s Target id: _axis.vector[2] 373s Target id: _scan_array_data.array_data 373s Found explicit loop category alias: sad for scan_array_data 373s Set sub_subject to diffrn_scan 373s Set sub_subject to diffrn_scan_frame 373s Set sub_subject to full_frame 373s Set sub_subject to array_data 373s Target id: _diffrn_data_frame.detector_element_key 373s Target id: _array_structure_list_axis.id 373s Target id: scan_array_data 373s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 373s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for __pi1 in __loop_range1: 373s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 373s 373s 373s 373s Target id: _diffrn_scan.number_of_scanned_axes 373s Found explicit loop category alias: ds for diffrn_scan 373s Target id: diffrn_scan_frame 373s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 373s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 373s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 373s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 373s 373s 373s 373s Target id: _diffrn_detector_element.key 373s Target id: simple_data_axis 373s Set sub_subject to diffrn_scan 373s Set sub_subject to full_frame 373s Set sub_subject to diffrn_scan_simple 373s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 373s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_scan_array_data.scan_id'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for __pi1 in __loop_range1: 373s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 373s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 373s 373s frame_key = StarList([scan_id,one_frame_id]) 373s 373s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 373s 373s maxprec = 0 373s 373s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_array_structure_list.array_id'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range2 = range(len(ciffile[__pycitems[0]])) 373s for __pi2 in __loop_range2: 373s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 373s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 373s precedence = ciffile["_array_structure_list.precedence"][__pi2] 373s 373s maxprec = max( StarList([maxprec,precedence])) 373s 373s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range3 = range(len(ciffile[__pycitems[0]])) 373s for __pi3 in __loop_range3: 373s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 373s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 373s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 373s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 373s 373s 373s 373s 373s 373s 373s 373s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 373s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 373s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 373s 373s 373s 373s 373s Target id: _axis.offset_convention2 373s Target id: _diffrn_scan_simple.axis_id 373s Found explicit loop category alias: dss for diffrn_scan_simple 373s Target id: _full_frame.frame_id 373s Target id: _diffrn_detector.number_of_elements 373s Found explicit loop category alias: dd for diffrn_detector 373s Target id: diffrn_scan_simple_frames 373s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 373s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_scan_array_data.scan_id'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for __pi1 in __loop_range1: 373s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 373s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 373s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 373s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 373s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 373s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 373s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 373s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 373s 373s 373s 373s 373s Target id: _diffrn_scan_frame.key 373s Target id: _diffrn_scan_axis.key 373s Target id: _simple_array_axis.offset_convention2 373s Found explicit loop category alias: saa for simple_array_axis 373s Target id: _axis.vector[1] 373s Target id: _diffrn_scan_simple_frames.id 373s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 373s Target id: _diffrn_detector_monolithic_element.key 373s Target id: _axis.key 373s Target id: _array_structure_list.id 373s Target id: _diffrn_data_frame.key 373s Found explicit loop category alias: ddf for diffrn_data_frame 373s Target id: _axis.vector 373s Target id: array_data 373s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 373s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range2 = range(len(ciffile[__pycitems[0]])) 373s for __pi2 in __loop_range2: 373s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 373s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 373s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 373s 373s 373s 373s 373s Target id: _full_frame.scan_id 373s Target id: _axis.vector[3] 373s Target id: _simple_array_axis.vector_convention2 373s Found explicit loop category alias: saa for simple_array_axis 373s Target id: _axis.offset 373s Target id: _full_frame.id 373s Target id: _diffrn_scan.frame_id_start 373s Found explicit loop category alias: ds for diffrn_scan 373s Target id: _diffrn_scan.number_of_detectors 373s Target id: simple_array_axis 373s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 373s seen_sets = list() 373s seen_axes = list() 373s coupled_sets = list() 373s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range1 = range(len(ciffile[__pycitems[0]])) 373s for __pi1 in __loop_range1: 373s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 373s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 373s 373s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 373s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 373s 373s else: 373s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 373s 373s 373s 373s coupled_axes = list() 373s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range2 = range(len(ciffile[__pycitems[0]])) 373s for __pi2 in __loop_range2: 373s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 373s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 373s 373s 373s __pyallitems = {'_axis.offset[2]', '_axis.depends_on', '_axis.vector[2]', '_axis.rotation_axis', '_axis.key', '_axis.type', '_axis.system', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[1]', '_axis.id', '_axis.rotation', '_axis.equipment_component', '_axis.offset[3]', '_axis.offset', '_axis.vector', '_axis.equipment'} 373s print('names in cat = %s' % repr(__pyallitems)) 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('names in cat -> %s' % repr(__pycitems)) 373s if len(__pycitems)==0: 373s __pydummy = ciffile['_axis.id'] 373s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 373s print('After category creation, names in cat ->' + repr(__pycitems)) 373s 373s __loop_range2 = range(len(ciffile[__pycitems[0]])) 373s for __pi2 in __loop_range2: 373s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 373s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 373s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 373s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 373s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 373s 373s 373s 374s 374s All recursive calls will set allow_defaults to False 374s Recursion watch: call stack: ['_detector_axis.id'] 374s Aliases for _detector_axis.id: [] 374s **Now constructing category detector_axis using DDLm attributes** 374s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 374s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 374s Aliases for _axis.key: [] 374s Executing function for _axis.key: 374s _axis.id: is_value False provide_value True value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 374s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 374s Function passed variables 'goniometer_phi' 'goniometer' 374s Function passed variables 'source' 'source' 374s Function passed variables 'gravity' 'gravity' 374s Function passed variables 'detector_z' 'detector' 374s Function passed variables 'detector_y' 'detector' 374s Function passed variables 'detector_x' 'detector' 374s Function passed variables 'detector_pitch' 'detector' 374s Function passed variables 'element_x' 'detector' 374s Function passed variables 'element_y' 'detector' 374s Adding _axis.key, found pre-existing names: ['_axis.vector[2]', '_axis.depends_on', '_axis.type', '_axis.offset[1]', '_axis.equipment', '_axis.vector[1]', '_axis.offset[3]', '_axis.offset[2]', '_axis.vector[3]', '_axis.id'] 374s _axis.vector[2]: is_value False provide_value False value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 374s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 374s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 374s Set _axis.key to derived value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 374s Source dataname set: {'type', 'equipment_component', 'offset_1', 'equipment', 'vector_convention2', 'key', 'vector_3', 'offset_2', 'id', 'depends_on', 'offset_convention2', 'vector_2', 'offset_3', 'vector', 'offset', 'system', 'rotation', 'rotation_axis', 'vector_1'} 374s Target dataname set: {'vector_convention2', 'type', 'offset', 'id', 'vector'} 374s Projecting through following datanames from axis to detector_axis{'vector_convention2', 'type', 'offset', 'vector'} 374s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 374s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 374s Aliases for _axis.vector_convention2: [] 374s Executing function for _axis.vector_convention2: 374s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2', '_axis.vector'] 374s Aliases for _axis.vector: [] 374s Executing function for _axis.vector: 374s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 374s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 374s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 374s Function passed variables 1.0 0.0 0.0 374s Function passed variables 0.0 0.0 1.0 374s Function passed variables 0.0 -1.0 0.0 374s Function passed variables 0.0 0.0 -1.0 374s Function passed variables 0.0 1.0 0.0 374s Function passed variables 1.0 0.0 0.0 374s Function passed variables 0.0 1.0 0.0 374s Function passed variables 1.0 0.0 0.0 374s Function passed variables 0.0 1.0 0.0 374s Adding _axis.vector, found pre-existing names: ['_axis.vector[2]', '_axis.depends_on', '_axis.type', '_axis.offset[1]', '_axis.equipment', '_axis.vector[1]', '_axis.offset[3]', '_axis.key', '_axis.offset[2]', '_axis.vector[3]', '_axis.id'] 374s _axis.vector[2]: is_value False provide_value False value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 374s _axis.vector: is_value False provide_value True value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 374s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_.list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 374s Set _axis.vector to derived value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 374s Function passed variables [1.0, 0.0, 0.0] 374s Multiply -1 and 1 374s Multiply -1 and 1 374s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 374s [ 0, 1, 0], 374s [ 0, 0, -1]]) 374s Function passed variables [0.0, 0.0, 1.0] 374s Multiply -1 and 1 374s Multiply -1 and 1 374s Multiply [0.0, 0.0, 1.0] and array([[-1, 0, 0], 374s [ 0, 1, 0], 374s [ 0, 0, -1]]) 374s Function passed variables [0.0, -1.0, 0.0] 374s Multiply -1 and 1 374s Multiply -1 and 1 374s Multiply [0.0, -1.0, 0.0] and array([[-1, 0, 0], 374s [ 0, 1, 0], 374s [ 0, 0, -1]]) 374s Function passed variables [0.0, 0.0, -1.0] 374s Multiply -1 and 1 374s Multiply -1 and 1 374s Multiply [0.0, 0.0, -1.0] and array([[-1, 0, 0], 374s [ 0, 1, 0], 374s [ 0, 0, -1]]) 374s Function passed variables [0.0, 1.0, 0.0] 374s Multiply -1 and 1 374s Multiply -1 and 1 374s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 374s [ 0, 1, 0], 374s [ 0, 0, -1]]) 374s Function passed variables [1.0, 0.0, 0.0] 374s Multiply -1 and 1 374s Multiply -1 and 1 374s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 374s [ 0, 1, 0], 374s [ 0, 0, -1]]) 374s Function passed variables [0.0, 1.0, 0.0] 374s Multiply -1 and 1 374s Multiply -1 and 1 374s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 374s [ 0, 1, 0], 374s [ 0, 0, -1]]) 374s Function passed variables [1.0, 0.0, 0.0] 374s Multiply -1 and 1 374s Multiply -1 and 1 374s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 374s [ 0, 1, 0], 374s [ 0, 0, -1]]) 374s Function passed variables [0.0, 1.0, 0.0] 374s Multiply -1 and 1 374s Multiply -1 and 1 374s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 374s [ 0, 1, 0], 374s [ 0, 0, -1]]) 374s Adding _axis.vector_convention2, found pre-existing names: ['_axis.vector[2]', '_axis.depends_on', '_axis.type', '_axis.offset[1]', '_axis.equipment', '_axis.vector[1]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset[2]', '_axis.vector[3]', '_axis.id'] 374s _axis.vector[2]: is_value False provide_value False value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 374s _axis.vector_convention2: is_value False provide_value False value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 374s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 374s Set _axis.vector_convention2 to derived value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 374s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 374s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 374s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 374s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 374s Aliases for _axis.offset: [] 374s Executing function for _axis.offset: 374s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 374s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 374s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 374s Function passed variables 0.0 0.0 0.0 374s Function passed variables 0.0 0.0 0.0 374s Function passed variables 0.0 0.0 0.0 374s Function passed variables 0.0 0.0 0.0 374s Function passed variables 0.0 0.0 0.0 374s Function passed variables 0.0 0.0 0.0 374s Function passed variables 0.0 0.0 0.0 374s Function passed variables -105.108 107.865 0.0 374s Function passed variables 0.0 0.0 0.0 374s Adding _axis.offset, found pre-existing names: ['_axis.vector_convention2', '_axis.vector[2]', '_axis.depends_on', '_axis.type', '_axis.offset[1]', '_axis.equipment', '_axis.vector[1]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset[2]', '_axis.vector[3]', '_axis.id'] 374s _axis.vector_convention2: is_value False provide_value False value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 374s _axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 374s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 374s Set _axis.offset to derived value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 374s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 374s _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 374s Adding _detector_axis.id, found pre-existing names: [] 374s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 374s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 374s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 374s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} 374s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.id'] 374s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 374s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 374s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2']} 374s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.vector_convention2', '_detector_axis.id'] 374s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 374s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 374s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.type']} 374s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.vector_convention2', '_detector_axis.id', '_detector_axis.type'] 374s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 374s _detector_axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 374s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.type', '_detector_axis.offset']} 374s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.vector_convention2', '_detector_axis.id', '_detector_axis.type', '_detector_axis.offset'] 374s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 374s _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 374s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.type', '_detector_axis.offset', '_detector_axis.vector']} 374s Fixing item order for ['_detector_axis.id'] 374s **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]} 374s Set _detector_axis.id to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 374s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 374s DDL_DIC3.11.05 is a DDLm dictionary 374s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 374s Expansion list:{} 374s Expansion cat/obj values: {} 375s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]}......... 375s DDL_DIC3.11.05 is a DDLm dictionary 375s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 375s Expansion list:{} 375s Expansion cat/obj values: {} 375s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 375s DDL_DIC3.11.05 is a DDLm dictionary 375s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 375s Expansion list:{} 375s Expansion cat/obj values: {} 375s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 375s DDL_DIC3.11.05 is a DDLm dictionary 375s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 375s Expansion list:{} 375s Expansion cat/obj values: {} 375s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 375s DDL_DIC3.11.05 is a DDLm dictionary 375s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 375s Expansion list:{} 375s Expansion cat/obj values: {} 375s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 375s DDL_DIC3.11.05 is a DDLm dictionary 375s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 375s Expansion list:{} 375s Expansion cat/obj values: {} 375s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 375s New name: _external_cat.junkjunk 375s New name: _some_other_cat.more_junk 375s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code', 'some_other_cat', '_some_other_cat.more_junk', '_external_cat.junkjunk'] 375s DDL_DIC3.11.05 is a DDLm dictionary 375s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 375s Expansion list:{} 375s Expansion cat/obj values: {} 375s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 375s DDL_DIC3.11.05 is a DDLm dictionary 375s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 375s Expansion list:{} 375s Expansion cat/obj values: {} 375s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 375s DDL_DIC3.11.05 is a DDLm dictionary 375s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 375s Expansion list:{} 375s Expansion cat/obj values: {} 375s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 375s DDL_DIC3.11.05 is a DDLm dictionary 375s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 375s Expansion list:{} 375s Expansion cat/obj values: {} 376s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]}........ 376s DDL_DIC3.11.08 is a DDLm dictionary 376s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 376s Expansion list:{} 376s Expansion cat/obj values: {} 376s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 376s DDL_DIC3.11.05 is a DDLm dictionary 376s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 376s Expansion list:{} 376s Expansion cat/obj values: {} 376s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 376s DDL_DIC3.11.05 is a DDLm dictionary 376s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 376s Expansion list:{} 376s Expansion cat/obj values: {} 376s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 376s DDL_DIC3.11.05 is a DDLm dictionary 376s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 376s Expansion list:{} 376s Expansion cat/obj values: {} 376s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 376s New name: _external_cat.junkjunk 376s DDL_DIC3.11.05 is a DDLm dictionary 376s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 376s Expansion list:{} 376s Expansion cat/obj values: {} 376s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 376s New name: _description.junkjunk 376s Real name for new definition is _description.junkjunk 376s DDL_DIC3.11.05 is a DDLm dictionary 376s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 376s Expansion list:{} 376s Expansion cat/obj values: {} 376s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 376s DDL_DIC3.11.05 is a DDLm dictionary 376s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 376s Expansion list:{} 376s Expansion cat/obj values: {} 376s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 376s New name: _description.junkjunk 376s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', '_description.junkjunk', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code'] 376s Writing DDL_DIC, 376s All blocks output. 376s DDL_DIC3.11.05 is a DDLm dictionary 376s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 376s Expansion list:{} 376s Expansion cat/obj values: {} 376s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 376s DDL_DIC3.11.05 is a DDLm dictionary 376s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 376s Expansion list:{} 376s Expansion cat/obj values: {} 376s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]}../usr/lib/python3.12/unittest/case.py:586: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 376s self.setUp() 376s ResourceWarning: Enable tracemalloc to get the object allocation traceback 376s ............../tmp/autopkgtest.QyEU2a/build.vCC/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 376s cif_as_text = open('tests/test.cif','r').read() 376s ResourceWarning: Enable tracemalloc to get the object allocation traceback 376s .....6:17: Trying to find one of data_value_1, start_sc_line 376s > _item_3 [can_have_bracket_here_if_1.0] 376s > ^ 376s ....6:17: Trying to find one of data_value_1, start_sc_line 376s > _item_3 [can_have_bracket_here_if_1.0] 376s > ^ 376s ................................./tmp/autopkgtest.QyEU2a/build.vCC/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 376s open(self.testfile,"w").write(self.cf.WriteOut()) 376s ResourceWarning: Enable tracemalloc to get the object allocation traceback 376s ./tmp/autopkgtest.QyEU2a/build.vCC/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 376s open(self.testfile,"w").write(self.cf.WriteOut()) 376s ResourceWarning: Enable tracemalloc to get the object allocation traceback 376s ./tmp/autopkgtest.QyEU2a/build.vCC/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 376s open(self.testfile,"w").write(self.cf.WriteOut()) 376s ResourceWarning: Enable tracemalloc to get the object allocation traceback 376s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 376s > _item_1 ''' ''' ''' 376s > ^ 376s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 376s > _item_1 """ """ """ 376s > ^ 376s ./tmp/autopkgtest.QyEU2a/build.vCC/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 376s s = open("tests/cif_template.cif","r").read() 376s ResourceWarning: Enable tracemalloc to get the object allocation traceback 376s 376s DDL_DIC3.11.05 is a DDLm dictionary 376s Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'alias', 'description_example', 'category_key', 'method'] 376s Expansion list:{} 376s Expansion cat/obj values: {} 376s Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']]} 376s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 376s WARNING: ValidCifFile will be removed in the next release. 376s anbf_novel1.0 is a DDL1 dictionary 376s 1 invalid items found 376s 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 376s Writing Testblock, 376s All blocks output. 376s Writing tough_one, 376s Found line folded string for prefixing... 376s All blocks output. 376s Found prefix CIF:> 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Testblock, 376s All blocks output. 376s Writing Test, 376s All blocks output. 376s 376s loop_ 376s _Item_Name_1 376s _item_name#2 376s _item_%$#3 376s 1 'hello' 15.462 376s 2 'good_bye' -99.34 376s 3 'a space' 10804 376s 4 '# 4' 0.0001 376s _non_loop_item 'Non loop string item' 376s _number_item 15.65 376s _planet 'Saturn' 376s _satellite 'Titan' 376s _rings 'True' 376s loop_ 376s _ck_1 376s _Ck_2 376s _stuff 376s '1' 'ho' 'Q' 376s '1' 'ho' 'W' 376s '1' 'ho' 'E' 376s '2' 'ho' 'R' 376s '2' 'ho' 'T' 376s '2' 'ho' 'Y' 376s '3' 'ho' 'U' 376s '3' 'ho' 'I' 376s '3' 'ho' 'O' 376s Compound keyed packet: ['2', 'b', 'Y'] 376s Keyed packet: [2, 'good_bye', -99.34] 376s Test pack: [1, 'hello', 15.462] 376s Test pack: [2, 'good_bye', -99.34] 376s Test pack: [3, 'a space', 10804] 376s Test pack: [4, '# 4', 0.0001] 376s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 376s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 376s Before packet removal 376s 376s loop_ 376s _Item_Name_1 376s _item_name#2 376s _item_%$#3 376s 1 'hello' 15.462 376s 2 'good_bye' -99.34 376s 3 'a space' 10804 376s 4 '# 4' 0.0001 376s _non_loop_item 'Non loop string item' 376s _number_item 15.65 376s _planet 'Saturn' 376s _satellite 'Titan' 376s _rings 'True' 376s loop_ 376s _ck_1 376s _Ck_2 376s _stuff 376s '1' 'r' 'Q' 376s '1' 'g' 'W' 376s '1' 'b' 'E' 376s '2' 'r' 'R' 376s '2' 'g' 'T' 376s '2' 'b' 'Y' 376s '3' 'r' 'U' 376s '3' 'g' 'I' 376s '3' 'b' 'O' 376s After packet 3 removal: 376s Keyed packet: [2, 'good_bye', -99.34] 376s Keyed packet: [4, '# 4', 0.0001] 376s After packet removal: 376s 376s loop_ 376s _Item_Name_1 376s _item_name#2 376s _item_%$#3 376s 1 'hello' 15.462 376s 2 'good_bye' -99.34 376s 4 '# 4' 0.0001 376s _non_loop_item 'Non loop string item' 376s _number_item 15.65 376s _planet 'Saturn' 376s _satellite 'Titan' 376s _rings 'True' 376s loop_ 376s _ck_1 376s _Ck_2 376s _stuff 376s '1' 'r' 'Q' 376s '1' 'g' 'W' 376s '1' 'b' 'E' 376s '2' 'r' 'R' 376s '2' 'g' 'T' 376s '2' 'b' 'Y' 376s '3' 'r' 'U' 376s '3' 'g' 'I' 376s '3' 'b' 'O' 376s Writing Toplevel, 376s All blocks output. 376s 376s ########################################################################## 376s # Crystallographic Information Format file 376s # Produced by PyCifRW module 376s # 376s # This is a CIF file. CIF has been adopted by the International 376s # Union of Crystallography as the standard for data archiving and 376s # transmission. 376s # 376s # For information on this file format, follow the CIF links at 376s # http://www.iucr.org 376s ########################################################################## 376s 376s data_Toplevel 376s 376s 376s save_1 376s 376s _s1_item1 b 376s 376s save_ 376s 376s 376s save_12 376s 376s _s12_item1 c 376s 376s save_ 376s 376s 376s save_13 376s 376s _s13_item1 d 376s 376s save_ 376s 376s 376s save_2 376s 376s _s2_item1 f 376s 376s save_ 376s 376s 376s save_21 376s 376s _s21_item1 g 376s 376s save_ 376s 376s 376s save_211 376s 376s _s211_item1 h 376s 376s save_ 376s 376s 376s save_212 376s 376s _s212_item1 i 376s 376s save_ 376s 376s 376s save_22 376s 376s _s22_item1 j 376s 376s save_ 376s 376s 376s save_toplevel 376s 376s _item_1 k 376s 376s save_ 376s 376s _item_1 a 376s _item_2 e 376s Writing testblock, 376s All blocks output. 376s Writing testblock, 376s All blocks output. 376s vector is ['1', '2', '3'] 376s Writing testblock, 376s All blocks output. 376s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 376s next end 1 376s next end 78 376s Start 11, last_end 1 376s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 376s Start 29, last_end 1 376s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 376s next end 1 376s next end 78 376s Start 11, last_end 1 376s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 376s Start 29, last_end 1 376s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29}./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 376s template_string = open(template_file).read() 376s ResourceWarning: Enable tracemalloc to get the object allocation traceback 376s .. 376s ---------------------------------------------------------------------- 376s Ran 182 tests in 105.361s 376s 376s OK (skipped=1, expected failures=2) 376s 376s next end 1 376s next end 78 376s Start 11, last_end 1 376s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 376s Start 29, last_end 1 376s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 376s Writing test, 376s All blocks output. 377s autopkgtest [19:31:18]: test command1: -----------------------] 383s command1 PASS 383s autopkgtest [19:31:24]: test command1: - - - - - - - - - - results - - - - - - - - - - 387s autopkgtest [19:31:28]: test pybuild-autopkgtest: preparing testbed 397s Reading package lists... 397s Building dependency tree... 397s Reading state information... 398s Starting pkgProblemResolver with broken count: 0 398s Starting 2 pkgProblemResolver with broken count: 0 398s Done 398s The following additional packages will be installed: 398s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 398s cpp-14-arm-linux-gnueabihf cpp-arm-linux-gnueabihf debhelper debugedit 398s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 398s g++-14-arm-linux-gnueabihf g++-arm-linux-gnueabihf gcc gcc-14 398s gcc-14-arm-linux-gnueabihf gcc-arm-linux-gnueabihf gettext iconx 398s intltool-debian libarchive-zip-perl libasan8 libc-dev-bin libc6-dev libcc1-0 398s libcrypt-dev libdebhelper-perl libexpat1-dev 398s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libisl23 398s libjs-jquery libjs-sphinxdoc libjs-underscore libmpc3 libpython3-all-dev 398s libpython3-dev libpython3.12-dev libpython3.12t64 libpython3.13 398s libpython3.13-dev libpython3.13-minimal libpython3.13-stdlib 398s libstdc++-14-dev libtool libubsan1 libxpm4 linux-libc-dev m4 noweb 398s po-debconf pybuild-plugin-autopkgtest python3-all python3-all-dev 398s python3-dev python3-iniconfig python3-packaging python3-pluggy 398s python3-pytest python3.12-dev python3.13 python3.13-dev python3.13-minimal 398s rpcsvc-proto tex-common zlib1g-dev 398s Suggested packages: 398s autoconf-archive gnu-standards autoconf-doc cpp-doc gcc-14-locales 398s cpp-14-doc dh-make flit python3-build python3-installer python3-wheel 398s gcc-14-doc gcc-multilib manpages-dev flex bison gdb gcc-doc 398s gdb-arm-linux-gnueabihf gettext-doc libasprintf-dev libgettextpo-dev 398s libc-devtools glibc-doc libstdc++-14-doc libtool-doc gfortran 398s | fortran95-compiler gcj-jdk m4-doc libmail-box-perl python3.13-venv 398s python3.13-doc binfmt-support 398s Recommended packages: 398s manpages manpages-dev libarchive-cpio-perl javascript-common libltdl-dev 398s texlive libmail-sendmail-perl 398s The following NEW packages will be installed: 398s autoconf automake autopkgtest-satdep autopoint autotools-dev build-essential 398s cpp cpp-14 cpp-14-arm-linux-gnueabihf cpp-arm-linux-gnueabihf debhelper 398s debugedit dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 398s g++-14-arm-linux-gnueabihf g++-arm-linux-gnueabihf gcc gcc-14 398s gcc-14-arm-linux-gnueabihf gcc-arm-linux-gnueabihf gettext iconx 398s intltool-debian libarchive-zip-perl libasan8 libc-dev-bin libc6-dev libcc1-0 398s libcrypt-dev libdebhelper-perl libexpat1-dev 398s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libisl23 398s libjs-jquery libjs-sphinxdoc libjs-underscore libmpc3 libpython3-all-dev 398s libpython3-dev libpython3.12-dev libpython3.12t64 libpython3.13 398s libpython3.13-dev libpython3.13-minimal libpython3.13-stdlib 398s libstdc++-14-dev libtool libubsan1 libxpm4 linux-libc-dev m4 noweb 398s po-debconf pybuild-plugin-autopkgtest python3-all python3-all-dev 398s python3-dev python3-iniconfig python3-packaging python3-pluggy 398s python3-pytest python3.12-dev python3.13 python3.13-dev python3.13-minimal 398s rpcsvc-proto tex-common zlib1g-dev 399s 0 upgraded, 74 newly installed, 0 to remove and 0 not upgraded. 399s Need to get 76.3 MB/76.3 MB of archives. 399s After this operation, 229 MB of additional disk space will be used. 399s Get:1 /tmp/autopkgtest.QyEU2a/2-autopkgtest-satdep.deb autopkgtest-satdep armhf 0 [800 B] 399s Get:2 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3.13-minimal armhf 3.13.0-2 [866 kB] 399s Get:3 http://ftpmaster.internal/ubuntu plucky/main armhf python3.13-minimal armhf 3.13.0-2 [1854 kB] 399s Get:4 http://ftpmaster.internal/ubuntu plucky/main armhf m4 armhf 1.4.19-4build1 [235 kB] 399s Get:5 http://ftpmaster.internal/ubuntu plucky/main armhf autoconf all 2.72-3 [382 kB] 399s Get:6 http://ftpmaster.internal/ubuntu plucky/main armhf autotools-dev all 20220109.1 [44.9 kB] 399s Get:7 http://ftpmaster.internal/ubuntu plucky/main armhf automake all 1:1.16.5-1.3ubuntu1 [558 kB] 399s Get:8 http://ftpmaster.internal/ubuntu plucky/main armhf autopoint all 0.22.5-2 [616 kB] 399s Get:9 http://ftpmaster.internal/ubuntu plucky/main armhf libc-dev-bin armhf 2.40-1ubuntu3 [19.2 kB] 399s Get:10 http://ftpmaster.internal/ubuntu plucky/main armhf linux-libc-dev armhf 6.11.0-8.8 [1628 kB] 399s Get:11 http://ftpmaster.internal/ubuntu plucky/main armhf libcrypt-dev armhf 1:4.4.36-4build1 [120 kB] 399s Get:12 http://ftpmaster.internal/ubuntu plucky/main armhf rpcsvc-proto armhf 1.4.2-0ubuntu7 [62.2 kB] 399s Get:13 http://ftpmaster.internal/ubuntu plucky/main armhf libc6-dev armhf 2.40-1ubuntu3 [1370 kB] 399s Get:14 http://ftpmaster.internal/ubuntu plucky/main armhf libisl23 armhf 0.27-1 [546 kB] 399s Get:15 http://ftpmaster.internal/ubuntu plucky/main armhf libmpc3 armhf 1.3.1-1build2 [47.1 kB] 399s Get:16 http://ftpmaster.internal/ubuntu plucky/main armhf cpp-14-arm-linux-gnueabihf armhf 14.2.0-8ubuntu1 [9219 kB] 400s Get:17 http://ftpmaster.internal/ubuntu plucky/main armhf cpp-14 armhf 14.2.0-8ubuntu1 [1032 B] 400s Get:18 http://ftpmaster.internal/ubuntu plucky/main armhf cpp-arm-linux-gnueabihf armhf 4:14.1.0-2ubuntu1 [5464 B] 400s Get:19 http://ftpmaster.internal/ubuntu plucky/main armhf cpp armhf 4:14.1.0-2ubuntu1 [22.4 kB] 400s Get:20 http://ftpmaster.internal/ubuntu plucky/main armhf libcc1-0 armhf 14.2.0-8ubuntu1 [43.3 kB] 400s Get:21 http://ftpmaster.internal/ubuntu plucky/main armhf libgomp1 armhf 14.2.0-8ubuntu1 [125 kB] 400s Get:22 http://ftpmaster.internal/ubuntu plucky/main armhf libasan8 armhf 14.2.0-8ubuntu1 [2901 kB] 400s Get:23 http://ftpmaster.internal/ubuntu plucky/main armhf libubsan1 armhf 14.2.0-8ubuntu1 [1150 kB] 400s Get:24 http://ftpmaster.internal/ubuntu plucky/main armhf libgcc-14-dev armhf 14.2.0-8ubuntu1 [897 kB] 400s Get:25 http://ftpmaster.internal/ubuntu plucky/main armhf gcc-14-arm-linux-gnueabihf armhf 14.2.0-8ubuntu1 [18.0 MB] 400s Get:26 http://ftpmaster.internal/ubuntu plucky/main armhf gcc-14 armhf 14.2.0-8ubuntu1 [498 kB] 400s Get:27 http://ftpmaster.internal/ubuntu plucky/main armhf gcc-arm-linux-gnueabihf armhf 4:14.1.0-2ubuntu1 [1222 B] 400s Get:28 http://ftpmaster.internal/ubuntu plucky/main armhf gcc armhf 4:14.1.0-2ubuntu1 [5002 B] 400s Get:29 http://ftpmaster.internal/ubuntu plucky/main armhf libstdc++-14-dev armhf 14.2.0-8ubuntu1 [2569 kB] 400s Get:30 http://ftpmaster.internal/ubuntu plucky/main armhf g++-14-arm-linux-gnueabihf armhf 14.2.0-8ubuntu1 [10.5 MB] 401s Get:31 http://ftpmaster.internal/ubuntu plucky/main armhf g++-14 armhf 14.2.0-8ubuntu1 [19.9 kB] 401s Get:32 http://ftpmaster.internal/ubuntu plucky/main armhf g++-arm-linux-gnueabihf armhf 4:14.1.0-2ubuntu1 [968 B] 401s Get:33 http://ftpmaster.internal/ubuntu plucky/main armhf g++ armhf 4:14.1.0-2ubuntu1 [1084 B] 401s Get:34 http://ftpmaster.internal/ubuntu plucky/main armhf build-essential armhf 12.10ubuntu1 [4928 B] 401s Get:35 http://ftpmaster.internal/ubuntu plucky/main armhf libdebhelper-perl all 13.20ubuntu1 [94.2 kB] 401s Get:36 http://ftpmaster.internal/ubuntu plucky/main armhf libtool all 2.4.7-7build1 [166 kB] 401s Get:37 http://ftpmaster.internal/ubuntu plucky/main armhf dh-autoreconf all 20 [16.1 kB] 401s Get:38 http://ftpmaster.internal/ubuntu plucky/main armhf libarchive-zip-perl all 1.68-1 [90.2 kB] 401s Get:39 http://ftpmaster.internal/ubuntu plucky/main armhf libfile-stripnondeterminism-perl all 1.14.0-1 [20.1 kB] 401s Get:40 http://ftpmaster.internal/ubuntu plucky/main armhf dh-strip-nondeterminism all 1.14.0-1 [5058 B] 401s Get:41 http://ftpmaster.internal/ubuntu plucky/main armhf debugedit armhf 1:5.1-1 [46.5 kB] 401s Get:42 http://ftpmaster.internal/ubuntu plucky/main armhf dwz armhf 0.15-1build6 [116 kB] 401s Get:43 http://ftpmaster.internal/ubuntu plucky/main armhf gettext armhf 0.22.5-2 [995 kB] 401s Get:44 http://ftpmaster.internal/ubuntu plucky/main armhf intltool-debian all 0.35.0+20060710.6 [23.2 kB] 401s Get:45 http://ftpmaster.internal/ubuntu plucky/main armhf po-debconf all 1.0.21+nmu1 [233 kB] 401s Get:46 http://ftpmaster.internal/ubuntu plucky/main armhf debhelper all 13.20ubuntu1 [893 kB] 401s Get:47 http://ftpmaster.internal/ubuntu plucky/universe armhf dh-python all 6.20241024 [112 kB] 401s Get:48 http://ftpmaster.internal/ubuntu plucky/main armhf libxpm4 armhf 1:3.5.17-1build2 [30.1 kB] 401s Get:49 http://ftpmaster.internal/ubuntu plucky/universe armhf iconx armhf 9.5.24a-2 [153 kB] 401s Get:50 http://ftpmaster.internal/ubuntu plucky/main armhf libexpat1-dev armhf 2.6.2-2 [121 kB] 401s Get:51 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 401s Get:52 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 401s Get:53 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-sphinxdoc all 7.4.7-4 [158 kB] 401s Get:54 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3.12t64 armhf 3.12.7-3 [2075 kB] 401s Get:55 http://ftpmaster.internal/ubuntu plucky/main armhf zlib1g-dev armhf 1:1.3.dfsg+really1.3.1-1ubuntu1 [880 kB] 401s Get:56 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3.12-dev armhf 3.12.7-3 [4344 kB] 401s Get:57 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf libpython3-dev armhf 3.12.7-1 [10.3 kB] 401s Get:58 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3.13-stdlib armhf 3.13.0-2 [1972 kB] 401s Get:59 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3.13 armhf 3.13.0-2 [2045 kB] 401s Get:60 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3.13-dev armhf 3.13.0-2 [4254 kB] 401s Get:61 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf libpython3-all-dev armhf 3.12.7-1 [916 B] 401s Get:62 http://ftpmaster.internal/ubuntu plucky/universe armhf pybuild-plugin-autopkgtest all 6.20241024 [1746 B] 401s Get:63 http://ftpmaster.internal/ubuntu plucky/main armhf python3.13 armhf 3.13.0-2 [719 kB] 401s Get:64 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf python3-all armhf 3.12.7-1 [890 B] 401s Get:65 http://ftpmaster.internal/ubuntu plucky/main armhf python3.12-dev armhf 3.12.7-3 [505 kB] 401s Get:66 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf python3-dev armhf 3.12.7-1 [26.7 kB] 401s Get:67 http://ftpmaster.internal/ubuntu plucky/main armhf python3.13-dev armhf 3.13.0-2 [507 kB] 401s Get:68 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf python3-all-dev armhf 3.12.7-1 [914 B] 401s Get:69 http://ftpmaster.internal/ubuntu plucky/universe armhf python3-iniconfig all 1.1.1-2 [6024 B] 401s Get:70 http://ftpmaster.internal/ubuntu plucky/main armhf python3-packaging all 24.1-1 [41.4 kB] 402s Get:71 http://ftpmaster.internal/ubuntu plucky/universe armhf python3-pluggy all 1.5.0-1 [21.0 kB] 402s Get:72 http://ftpmaster.internal/ubuntu plucky/universe armhf python3-pytest all 8.3.3-1 [251 kB] 402s Get:73 http://ftpmaster.internal/ubuntu plucky/universe armhf tex-common all 6.18 [32.8 kB] 402s Get:74 http://ftpmaster.internal/ubuntu plucky/universe armhf noweb armhf 2.13-1 [646 kB] 402s Fetched 76.3 MB in 3s (25.4 MB/s) 402s Selecting previously unselected package libpython3.13-minimal:armhf. 402s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 60512 files and directories currently installed.) 402s Preparing to unpack .../00-libpython3.13-minimal_3.13.0-2_armhf.deb ... 402s Unpacking libpython3.13-minimal:armhf (3.13.0-2) ... 402s Selecting previously unselected package python3.13-minimal. 402s Preparing to unpack .../01-python3.13-minimal_3.13.0-2_armhf.deb ... 402s Unpacking python3.13-minimal (3.13.0-2) ... 402s Selecting previously unselected package m4. 402s Preparing to unpack .../02-m4_1.4.19-4build1_armhf.deb ... 402s Unpacking m4 (1.4.19-4build1) ... 402s Selecting previously unselected package autoconf. 402s Preparing to unpack .../03-autoconf_2.72-3_all.deb ... 402s Unpacking autoconf (2.72-3) ... 402s Selecting previously unselected package autotools-dev. 402s Preparing to unpack .../04-autotools-dev_20220109.1_all.deb ... 402s Unpacking autotools-dev (20220109.1) ... 402s Selecting previously unselected package automake. 402s Preparing to unpack .../05-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... 402s Unpacking automake (1:1.16.5-1.3ubuntu1) ... 402s Selecting previously unselected package autopoint. 402s Preparing to unpack .../06-autopoint_0.22.5-2_all.deb ... 402s Unpacking autopoint (0.22.5-2) ... 402s Selecting previously unselected package libc-dev-bin. 402s Preparing to unpack .../07-libc-dev-bin_2.40-1ubuntu3_armhf.deb ... 402s Unpacking libc-dev-bin (2.40-1ubuntu3) ... 402s Selecting previously unselected package linux-libc-dev:armhf. 402s Preparing to unpack .../08-linux-libc-dev_6.11.0-8.8_armhf.deb ... 402s Unpacking linux-libc-dev:armhf (6.11.0-8.8) ... 403s Selecting previously unselected package libcrypt-dev:armhf. 403s Preparing to unpack .../09-libcrypt-dev_1%3a4.4.36-4build1_armhf.deb ... 403s Unpacking libcrypt-dev:armhf (1:4.4.36-4build1) ... 403s Selecting previously unselected package rpcsvc-proto. 403s Preparing to unpack .../10-rpcsvc-proto_1.4.2-0ubuntu7_armhf.deb ... 403s Unpacking rpcsvc-proto (1.4.2-0ubuntu7) ... 403s Selecting previously unselected package libc6-dev:armhf. 403s Preparing to unpack .../11-libc6-dev_2.40-1ubuntu3_armhf.deb ... 403s Unpacking libc6-dev:armhf (2.40-1ubuntu3) ... 403s Selecting previously unselected package libisl23:armhf. 403s Preparing to unpack .../12-libisl23_0.27-1_armhf.deb ... 403s Unpacking libisl23:armhf (0.27-1) ... 403s Selecting previously unselected package libmpc3:armhf. 403s Preparing to unpack .../13-libmpc3_1.3.1-1build2_armhf.deb ... 403s Unpacking libmpc3:armhf (1.3.1-1build2) ... 403s Selecting previously unselected package cpp-14-arm-linux-gnueabihf. 403s Preparing to unpack .../14-cpp-14-arm-linux-gnueabihf_14.2.0-8ubuntu1_armhf.deb ... 403s Unpacking cpp-14-arm-linux-gnueabihf (14.2.0-8ubuntu1) ... 403s Selecting previously unselected package cpp-14. 403s Preparing to unpack .../15-cpp-14_14.2.0-8ubuntu1_armhf.deb ... 403s Unpacking cpp-14 (14.2.0-8ubuntu1) ... 403s Selecting previously unselected package cpp-arm-linux-gnueabihf. 403s Preparing to unpack .../16-cpp-arm-linux-gnueabihf_4%3a14.1.0-2ubuntu1_armhf.deb ... 403s Unpacking cpp-arm-linux-gnueabihf (4:14.1.0-2ubuntu1) ... 403s Selecting previously unselected package cpp. 403s Preparing to unpack .../17-cpp_4%3a14.1.0-2ubuntu1_armhf.deb ... 403s Unpacking cpp (4:14.1.0-2ubuntu1) ... 403s Selecting previously unselected package libcc1-0:armhf. 403s Preparing to unpack .../18-libcc1-0_14.2.0-8ubuntu1_armhf.deb ... 403s Unpacking libcc1-0:armhf (14.2.0-8ubuntu1) ... 403s Selecting previously unselected package libgomp1:armhf. 403s Preparing to unpack .../19-libgomp1_14.2.0-8ubuntu1_armhf.deb ... 403s Unpacking libgomp1:armhf (14.2.0-8ubuntu1) ... 403s Selecting previously unselected package libasan8:armhf. 403s Preparing to unpack .../20-libasan8_14.2.0-8ubuntu1_armhf.deb ... 403s Unpacking libasan8:armhf (14.2.0-8ubuntu1) ... 403s Selecting previously unselected package libubsan1:armhf. 403s Preparing to unpack .../21-libubsan1_14.2.0-8ubuntu1_armhf.deb ... 403s Unpacking libubsan1:armhf (14.2.0-8ubuntu1) ... 403s Selecting previously unselected package libgcc-14-dev:armhf. 403s Preparing to unpack .../22-libgcc-14-dev_14.2.0-8ubuntu1_armhf.deb ... 403s Unpacking libgcc-14-dev:armhf (14.2.0-8ubuntu1) ... 403s Selecting previously unselected package gcc-14-arm-linux-gnueabihf. 403s Preparing to unpack .../23-gcc-14-arm-linux-gnueabihf_14.2.0-8ubuntu1_armhf.deb ... 403s Unpacking gcc-14-arm-linux-gnueabihf (14.2.0-8ubuntu1) ... 404s Selecting previously unselected package gcc-14. 404s Preparing to unpack .../24-gcc-14_14.2.0-8ubuntu1_armhf.deb ... 404s Unpacking gcc-14 (14.2.0-8ubuntu1) ... 404s Selecting previously unselected package gcc-arm-linux-gnueabihf. 404s Preparing to unpack .../25-gcc-arm-linux-gnueabihf_4%3a14.1.0-2ubuntu1_armhf.deb ... 404s Unpacking gcc-arm-linux-gnueabihf (4:14.1.0-2ubuntu1) ... 404s Selecting previously unselected package gcc. 404s Preparing to unpack .../26-gcc_4%3a14.1.0-2ubuntu1_armhf.deb ... 404s Unpacking gcc (4:14.1.0-2ubuntu1) ... 404s Selecting previously unselected package libstdc++-14-dev:armhf. 404s Preparing to unpack .../27-libstdc++-14-dev_14.2.0-8ubuntu1_armhf.deb ... 404s Unpacking libstdc++-14-dev:armhf (14.2.0-8ubuntu1) ... 404s Selecting previously unselected package g++-14-arm-linux-gnueabihf. 404s Preparing to unpack .../28-g++-14-arm-linux-gnueabihf_14.2.0-8ubuntu1_armhf.deb ... 404s Unpacking g++-14-arm-linux-gnueabihf (14.2.0-8ubuntu1) ... 404s Selecting previously unselected package g++-14. 404s Preparing to unpack .../29-g++-14_14.2.0-8ubuntu1_armhf.deb ... 404s Unpacking g++-14 (14.2.0-8ubuntu1) ... 404s Selecting previously unselected package g++-arm-linux-gnueabihf. 405s Preparing to unpack .../30-g++-arm-linux-gnueabihf_4%3a14.1.0-2ubuntu1_armhf.deb ... 405s Unpacking g++-arm-linux-gnueabihf (4:14.1.0-2ubuntu1) ... 405s Selecting previously unselected package g++. 405s Preparing to unpack .../31-g++_4%3a14.1.0-2ubuntu1_armhf.deb ... 405s Unpacking g++ (4:14.1.0-2ubuntu1) ... 405s Selecting previously unselected package build-essential. 405s Preparing to unpack .../32-build-essential_12.10ubuntu1_armhf.deb ... 405s Unpacking build-essential (12.10ubuntu1) ... 405s Selecting previously unselected package libdebhelper-perl. 405s Preparing to unpack .../33-libdebhelper-perl_13.20ubuntu1_all.deb ... 405s Unpacking libdebhelper-perl (13.20ubuntu1) ... 405s Selecting previously unselected package libtool. 405s Preparing to unpack .../34-libtool_2.4.7-7build1_all.deb ... 405s Unpacking libtool (2.4.7-7build1) ... 405s Selecting previously unselected package dh-autoreconf. 405s Preparing to unpack .../35-dh-autoreconf_20_all.deb ... 405s Unpacking dh-autoreconf (20) ... 405s Selecting previously unselected package libarchive-zip-perl. 405s Preparing to unpack .../36-libarchive-zip-perl_1.68-1_all.deb ... 405s Unpacking libarchive-zip-perl (1.68-1) ... 405s Selecting previously unselected package libfile-stripnondeterminism-perl. 405s Preparing to unpack .../37-libfile-stripnondeterminism-perl_1.14.0-1_all.deb ... 405s Unpacking libfile-stripnondeterminism-perl (1.14.0-1) ... 405s Selecting previously unselected package dh-strip-nondeterminism. 405s Preparing to unpack .../38-dh-strip-nondeterminism_1.14.0-1_all.deb ... 405s Unpacking dh-strip-nondeterminism (1.14.0-1) ... 405s Selecting previously unselected package debugedit. 405s Preparing to unpack .../39-debugedit_1%3a5.1-1_armhf.deb ... 405s Unpacking debugedit (1:5.1-1) ... 405s Selecting previously unselected package dwz. 405s Preparing to unpack .../40-dwz_0.15-1build6_armhf.deb ... 405s Unpacking dwz (0.15-1build6) ... 405s Selecting previously unselected package gettext. 405s Preparing to unpack .../41-gettext_0.22.5-2_armhf.deb ... 405s Unpacking gettext (0.22.5-2) ... 405s Selecting previously unselected package intltool-debian. 405s Preparing to unpack .../42-intltool-debian_0.35.0+20060710.6_all.deb ... 405s Unpacking intltool-debian (0.35.0+20060710.6) ... 405s Selecting previously unselected package po-debconf. 405s Preparing to unpack .../43-po-debconf_1.0.21+nmu1_all.deb ... 405s Unpacking po-debconf (1.0.21+nmu1) ... 405s Selecting previously unselected package debhelper. 405s Preparing to unpack .../44-debhelper_13.20ubuntu1_all.deb ... 405s Unpacking debhelper (13.20ubuntu1) ... 405s Selecting previously unselected package dh-python. 405s Preparing to unpack .../45-dh-python_6.20241024_all.deb ... 405s Unpacking dh-python (6.20241024) ... 405s Selecting previously unselected package libxpm4:armhf. 405s Preparing to unpack .../46-libxpm4_1%3a3.5.17-1build2_armhf.deb ... 405s Unpacking libxpm4:armhf (1:3.5.17-1build2) ... 405s Selecting previously unselected package iconx. 405s Preparing to unpack .../47-iconx_9.5.24a-2_armhf.deb ... 405s Unpacking iconx (9.5.24a-2) ... 405s Selecting previously unselected package libexpat1-dev:armhf. 405s Preparing to unpack .../48-libexpat1-dev_2.6.2-2_armhf.deb ... 405s Unpacking libexpat1-dev:armhf (2.6.2-2) ... 405s Selecting previously unselected package libjs-jquery. 405s Preparing to unpack .../49-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 405s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 405s Selecting previously unselected package libjs-underscore. 405s Preparing to unpack .../50-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 405s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 405s Selecting previously unselected package libjs-sphinxdoc. 405s Preparing to unpack .../51-libjs-sphinxdoc_7.4.7-4_all.deb ... 405s Unpacking libjs-sphinxdoc (7.4.7-4) ... 405s Selecting previously unselected package libpython3.12t64:armhf. 405s Preparing to unpack .../52-libpython3.12t64_3.12.7-3_armhf.deb ... 405s Unpacking libpython3.12t64:armhf (3.12.7-3) ... 405s Selecting previously unselected package zlib1g-dev:armhf. 405s Preparing to unpack .../53-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu1_armhf.deb ... 405s Unpacking zlib1g-dev:armhf (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 405s Selecting previously unselected package libpython3.12-dev:armhf. 405s Preparing to unpack .../54-libpython3.12-dev_3.12.7-3_armhf.deb ... 405s Unpacking libpython3.12-dev:armhf (3.12.7-3) ... 406s Selecting previously unselected package libpython3-dev:armhf. 406s Preparing to unpack .../55-libpython3-dev_3.12.7-1_armhf.deb ... 406s Unpacking libpython3-dev:armhf (3.12.7-1) ... 406s Selecting previously unselected package libpython3.13-stdlib:armhf. 406s Preparing to unpack .../56-libpython3.13-stdlib_3.13.0-2_armhf.deb ... 406s Unpacking libpython3.13-stdlib:armhf (3.13.0-2) ... 406s Selecting previously unselected package libpython3.13:armhf. 406s Preparing to unpack .../57-libpython3.13_3.13.0-2_armhf.deb ... 406s Unpacking libpython3.13:armhf (3.13.0-2) ... 406s Selecting previously unselected package libpython3.13-dev:armhf. 406s Preparing to unpack .../58-libpython3.13-dev_3.13.0-2_armhf.deb ... 406s Unpacking libpython3.13-dev:armhf (3.13.0-2) ... 406s Selecting previously unselected package libpython3-all-dev:armhf. 406s Preparing to unpack .../59-libpython3-all-dev_3.12.7-1_armhf.deb ... 406s Unpacking libpython3-all-dev:armhf (3.12.7-1) ... 406s Selecting previously unselected package pybuild-plugin-autopkgtest. 406s Preparing to unpack .../60-pybuild-plugin-autopkgtest_6.20241024_all.deb ... 406s Unpacking pybuild-plugin-autopkgtest (6.20241024) ... 406s Selecting previously unselected package python3.13. 406s Preparing to unpack .../61-python3.13_3.13.0-2_armhf.deb ... 406s Unpacking python3.13 (3.13.0-2) ... 406s Selecting previously unselected package python3-all. 406s Preparing to unpack .../62-python3-all_3.12.7-1_armhf.deb ... 406s Unpacking python3-all (3.12.7-1) ... 406s Selecting previously unselected package python3.12-dev. 406s Preparing to unpack .../63-python3.12-dev_3.12.7-3_armhf.deb ... 406s Unpacking python3.12-dev (3.12.7-3) ... 406s Selecting previously unselected package python3-dev. 406s Preparing to unpack .../64-python3-dev_3.12.7-1_armhf.deb ... 406s Unpacking python3-dev (3.12.7-1) ... 406s Selecting previously unselected package python3.13-dev. 406s Preparing to unpack .../65-python3.13-dev_3.13.0-2_armhf.deb ... 406s Unpacking python3.13-dev (3.13.0-2) ... 406s Selecting previously unselected package python3-all-dev. 406s Preparing to unpack .../66-python3-all-dev_3.12.7-1_armhf.deb ... 406s Unpacking python3-all-dev (3.12.7-1) ... 406s Selecting previously unselected package python3-iniconfig. 406s Preparing to unpack .../67-python3-iniconfig_1.1.1-2_all.deb ... 406s Unpacking python3-iniconfig (1.1.1-2) ... 406s Selecting previously unselected package python3-packaging. 406s Preparing to unpack .../68-python3-packaging_24.1-1_all.deb ... 406s Unpacking python3-packaging (24.1-1) ... 407s Selecting previously unselected package python3-pluggy. 407s Preparing to unpack .../69-python3-pluggy_1.5.0-1_all.deb ... 407s Unpacking python3-pluggy (1.5.0-1) ... 407s Selecting previously unselected package python3-pytest. 407s Preparing to unpack .../70-python3-pytest_8.3.3-1_all.deb ... 407s Unpacking python3-pytest (8.3.3-1) ... 407s Selecting previously unselected package tex-common. 407s Preparing to unpack .../71-tex-common_6.18_all.deb ... 407s Unpacking tex-common (6.18) ... 407s Selecting previously unselected package noweb. 407s Preparing to unpack .../72-noweb_2.13-1_armhf.deb ... 407s Unpacking noweb (2.13-1) ... 407s Selecting previously unselected package autopkgtest-satdep. 407s Preparing to unpack .../73-2-autopkgtest-satdep.deb ... 407s Unpacking autopkgtest-satdep (0) ... 407s Setting up dh-python (6.20241024) ... 407s Setting up python3-iniconfig (1.1.1-2) ... 407s Setting up libxpm4:armhf (1:3.5.17-1build2) ... 407s Setting up libarchive-zip-perl (1.68-1) ... 407s Setting up libdebhelper-perl (13.20ubuntu1) ... 407s Setting up linux-libc-dev:armhf (6.11.0-8.8) ... 407s Setting up m4 (1.4.19-4build1) ... 407s Setting up libgomp1:armhf (14.2.0-8ubuntu1) ... 407s Setting up libpython3.12t64:armhf (3.12.7-3) ... 407s Setting up libpython3.13-minimal:armhf (3.13.0-2) ... 407s Setting up tex-common (6.18) ... 407s update-language: texlive-base not installed and configured, doing nothing! 407s Setting up autotools-dev (20220109.1) ... 407s Setting up python3-packaging (24.1-1) ... 408s Setting up rpcsvc-proto (1.4.2-0ubuntu7) ... 408s Setting up libmpc3:armhf (1.3.1-1build2) ... 408s Setting up autopoint (0.22.5-2) ... 408s Setting up autoconf (2.72-3) ... 408s Setting up python3-pluggy (1.5.0-1) ... 408s Setting up libubsan1:armhf (14.2.0-8ubuntu1) ... 408s Setting up dwz (0.15-1build6) ... 408s Setting up libcrypt-dev:armhf (1:4.4.36-4build1) ... 408s Setting up libasan8:armhf (14.2.0-8ubuntu1) ... 408s Setting up debugedit (1:5.1-1) ... 408s Setting up python3.13-minimal (3.13.0-2) ... 409s Setting up iconx (9.5.24a-2) ... 409s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 409s Setting up libgcc-14-dev:armhf (14.2.0-8ubuntu1) ... 409s Setting up libisl23:armhf (0.27-1) ... 409s Setting up libc-dev-bin (2.40-1ubuntu3) ... 409s Setting up noweb (2.13-1) ... 409s Setting up libpython3.13-stdlib:armhf (3.13.0-2) ... 409s Setting up libcc1-0:armhf (14.2.0-8ubuntu1) ... 409s Setting up cpp-14-arm-linux-gnueabihf (14.2.0-8ubuntu1) ... 409s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 409s Setting up libpython3.13:armhf (3.13.0-2) ... 409s Setting up automake (1:1.16.5-1.3ubuntu1) ... 409s update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode 409s Setting up libfile-stripnondeterminism-perl (1.14.0-1) ... 409s Setting up gettext (0.22.5-2) ... 409s Setting up python3.13 (3.13.0-2) ... 410s Setting up python3-pytest (8.3.3-1) ... 411s Setting up gcc-14-arm-linux-gnueabihf (14.2.0-8ubuntu1) ... 411s Setting up python3-all (3.12.7-1) ... 411s Setting up intltool-debian (0.35.0+20060710.6) ... 411s Setting up libjs-sphinxdoc (7.4.7-4) ... 411s Setting up cpp-14 (14.2.0-8ubuntu1) ... 411s Setting up dh-strip-nondeterminism (1.14.0-1) ... 411s Setting up libc6-dev:armhf (2.40-1ubuntu3) ... 411s Setting up libstdc++-14-dev:armhf (14.2.0-8ubuntu1) ... 411s Setting up cpp-arm-linux-gnueabihf (4:14.1.0-2ubuntu1) ... 411s Setting up gcc-arm-linux-gnueabihf (4:14.1.0-2ubuntu1) ... 411s Setting up g++-14-arm-linux-gnueabihf (14.2.0-8ubuntu1) ... 411s Setting up po-debconf (1.0.21+nmu1) ... 411s Setting up gcc-14 (14.2.0-8ubuntu1) ... 411s Setting up libexpat1-dev:armhf (2.6.2-2) ... 411s Setting up zlib1g-dev:armhf (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 411s Setting up cpp (4:14.1.0-2ubuntu1) ... 411s Setting up g++-14 (14.2.0-8ubuntu1) ... 411s Setting up g++-arm-linux-gnueabihf (4:14.1.0-2ubuntu1) ... 411s Setting up libtool (2.4.7-7build1) ... 411s Setting up libpython3.12-dev:armhf (3.12.7-3) ... 411s Setting up gcc (4:14.1.0-2ubuntu1) ... 411s Setting up dh-autoreconf (20) ... 411s Setting up libpython3.13-dev:armhf (3.13.0-2) ... 411s Setting up python3.12-dev (3.12.7-3) ... 411s Setting up g++ (4:14.1.0-2ubuntu1) ... 411s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 411s Setting up build-essential (12.10ubuntu1) ... 411s Setting up libpython3-dev:armhf (3.12.7-1) ... 411s Setting up python3.13-dev (3.13.0-2) ... 411s Setting up debhelper (13.20ubuntu1) ... 411s Setting up libpython3-all-dev:armhf (3.12.7-1) ... 411s Setting up python3-dev (3.12.7-1) ... 411s Setting up python3-all-dev (3.12.7-1) ... 411s Setting up pybuild-plugin-autopkgtest (6.20241024) ... 411s Setting up autopkgtest-satdep (0) ... 411s Processing triggers for systemd (256.5-2ubuntu4) ... 411s Processing triggers for man-db (2.12.1-3) ... 412s Processing triggers for install-info (7.1.1-1) ... 412s Processing triggers for libc-bin (2.40-1ubuntu3) ... 426s (Reading database ... 66136 files and directories currently installed.) 426s Removing autopkgtest-satdep (0) ... 433s autopkgtest [19:32:14]: test pybuild-autopkgtest: pybuild-autopkgtest 433s autopkgtest [19:32:14]: test pybuild-autopkgtest: [----------------------- 435s pybuild-autopkgtest 435s I: pybuild base:311: cd /tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 435s ============================= test session starts ============================== 435s platform linux -- Python 3.13.0, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.13 435s cachedir: .pytest_cache 435s rootdir: /tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build 435s plugins: typeguard-4.4.1 435s collecting ... collected 182 items 435s 435s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 435s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 435s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 435s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 435s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 435s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 435s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 435s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 435s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 435s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 435s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 435s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 436s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness FAILED [ 7%] 436s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 436s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 436s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 436s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 436s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 436s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 436s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 436s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 436s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 436s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 436s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 436s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 436s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 436s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 436s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 436s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 436s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 436s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 436s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 436s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 436s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 436s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 436s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 436s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 436s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 436s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 436s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 436s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 436s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 436s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 436s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 436s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 436s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 436s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 436s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 436s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 436s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 436s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 436s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 436s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 436s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 436s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 436s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 436s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 436s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut FAILED [ 31%] 436s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning FAILED [ 32%] 436s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame FAILED [ 32%] 437s TestPyCIFRW.py::FileWriteTestCase::testDupName FAILED [ 33%] 437s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict FAILED [ 34%] 437s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut FAILED [ 34%] 437s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock FAILED [ 35%] 437s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData FAILED [ 35%] 438s TestPyCIFRW.py::FileWriteTestCase::testItemChange FAILED [ 36%] 438s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut FAILED [ 36%] 438s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut FAILED [ 37%] 438s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut FAILED [ 37%] 439s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut FAILED [ 38%] 439s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead FAILED [ 39%] 439s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol FAILED [ 39%] 439s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace FAILED [ 40%] 439s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter FAILED [ 40%] 440s TestPyCIFRW.py::FileWriteTestCase::testStringInOut FAILED [ 41%] 440s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop FAILED [ 41%] 440s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 440s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 440s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray FAILED [ 43%] 440s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop FAILED [ 43%] 440s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 440s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 440s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 440s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 440s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 440s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 440s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 440s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 440s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 440s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 440s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 440s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 440s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 440s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 440s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 440s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 440s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 440s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 440s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 440s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 440s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 440s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 440s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 440s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 440s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 440s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 440s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 440s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 444s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 449s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 453s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 453s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 453s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 454s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 454s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 454s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 454s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 454s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 454s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 454s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 454s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 455s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 455s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 455s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 455s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 455s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 455s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 456s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 456s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 456s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 456s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion FAILED [ 71%] 456s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 456s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 456s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 456s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 456s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 457s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 457s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 458s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 458s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 459s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 459s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 460s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 460s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 461s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 462s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 462s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 463s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 463s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 464s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 464s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 464s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 467s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias FAILED [ 84%] 470s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod FAILED [ 84%] 472s TestPyCIFRW.py::DicEvalTestCase::testCellVolume FAILED [ 85%] 475s TestPyCIFRW.py::DicEvalTestCase::testDensity FAILED [ 85%] 478s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem FAILED [ 86%] 480s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 484s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias FAILED [ 87%] 486s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 489s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 491s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 494s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 496s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 499s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 499s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 501s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 504s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 507s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter FAILED [ 92%] 511s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback FAILED [ 93%] 513s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 516s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 518s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 521s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 524s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 527s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 530s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 533s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 536s TestPyCIFRW.py::DicStructureTestCase::testPullBack FAILED [ 98%] 539s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 543s TestPyCIFRW.py::DicStructureTestCase::testTextFilter FAILED [ 99%] 543s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 543s 543s =================================== FAILURES =================================== 543s ____________________ BasicUtilitiesTestCase.testStringiness ____________________ 543s 543s """ 543s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 543s 543s Please note that this module is private. All functions and objects 543s are available in the main ``numpy`` namespace - use that instead. 543s 543s """ 543s 543s import os 543s import warnings 543s 543s from numpy.version import version as __version__ 543s 543s 543s # disables OpenBLAS affinity setting of the main thread that limits 543s # python threads or processes to one core 543s env_added = [] 543s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 543s if envkey not in os.environ: 543s os.environ[envkey] = '1' 543s env_added.append(envkey) 543s 543s try: 543s > from . import multiarray 543s 543s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 543s from . import overrides 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s """Implementation of __array_function__ overrides from NEP-18.""" 543s import collections 543s import functools 543s import os 543s 543s from .._utils import set_module 543s from .._utils._inspect import getargspec 543s > from numpy.core._multiarray_umath import ( 543s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 543s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 543s 543s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 543s 543s During handling of the above exception, another exception occurred: 543s 543s """ 543s NumPy 543s ===== 543s 543s Provides 543s 1. An array object of arbitrary homogeneous items 543s 2. Fast mathematical operations over arrays 543s 3. Linear Algebra, Fourier Transforms, Random Number Generation 543s 543s How to use the documentation 543s ---------------------------- 543s Documentation is available in two forms: docstrings provided 543s with the code, and a loose standing reference guide, available from 543s `the NumPy homepage `_. 543s 543s We recommend exploring the docstrings using 543s `IPython `_, an advanced Python shell with 543s TAB-completion and introspection capabilities. See below for further 543s instructions. 543s 543s The docstring examples assume that `numpy` has been imported as ``np``:: 543s 543s >>> import numpy as np 543s 543s Code snippets are indicated by three greater-than signs:: 543s 543s >>> x = 42 543s >>> x = x + 1 543s 543s Use the built-in ``help`` function to view a function's docstring:: 543s 543s >>> help(np.sort) 543s ... # doctest: +SKIP 543s 543s For some objects, ``np.info(obj)`` may provide additional help. This is 543s particularly true if you see the line "Help on ufunc object:" at the top 543s of the help() page. Ufuncs are implemented in C, not Python, for speed. 543s The native Python help() does not know how to view their help, but our 543s np.info() function does. 543s 543s To search for documents containing a keyword, do:: 543s 543s >>> np.lookfor('keyword') 543s ... # doctest: +SKIP 543s 543s General-purpose documents like a glossary and help on the basic concepts 543s of numpy are available under the ``doc`` sub-module:: 543s 543s >>> from numpy import doc 543s >>> help(doc) 543s ... # doctest: +SKIP 543s 543s Available subpackages 543s --------------------- 543s lib 543s Basic functions used by several sub-packages. 543s random 543s Core Random Tools 543s linalg 543s Core Linear Algebra Tools 543s fft 543s Core FFT routines 543s polynomial 543s Polynomial tools 543s testing 543s NumPy testing tools 543s distutils 543s Enhancements to distutils with support for 543s Fortran compilers support and more (for Python <= 3.11). 543s 543s Utilities 543s --------- 543s test 543s Run numpy unittests 543s show_config 543s Show numpy build configuration 543s matlib 543s Make everything matrices. 543s __version__ 543s NumPy version string 543s 543s Viewing documentation using IPython 543s ----------------------------------- 543s 543s Start IPython and import `numpy` usually under the alias ``np``: `import 543s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 543s examples into the shell. To see which functions are available in `numpy`, 543s type ``np.`` (where ```` refers to the TAB key), or use 543s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 543s down the list. To view the docstring for a function, use 543s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 543s the source code). 543s 543s Copies vs. in-place operation 543s ----------------------------- 543s Most of the functions in `numpy` return a copy of the array argument 543s (e.g., `np.sort`). In-place versions of these functions are often 543s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 543s Exceptions to this rule are documented. 543s 543s """ 543s import sys 543s import warnings 543s 543s from ._globals import _NoValue, _CopyMode 543s # These exceptions were moved in 1.25 and are hidden from __dir__() 543s from .exceptions import ( 543s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 543s TooHardError, AxisError) 543s 543s 543s # If a version with git hash was stored, use that instead 543s from . import version 543s from .version import __version__ 543s 543s # We first need to detect if we're being called as part of the numpy setup 543s # procedure itself in a reliable manner. 543s try: 543s __NUMPY_SETUP__ 543s except NameError: 543s __NUMPY_SETUP__ = False 543s 543s if __NUMPY_SETUP__: 543s sys.stderr.write('Running from numpy source directory.\n') 543s else: 543s # Allow distributors to run custom init code before importing numpy.core 543s from . import _distributor_init 543s 543s try: 543s > from numpy.__config__ import show as show_config 543s 543s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 543s from numpy.core._multiarray_umath import ( 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s """ 543s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 543s 543s Please note that this module is private. All functions and objects 543s are available in the main ``numpy`` namespace - use that instead. 543s 543s """ 543s 543s import os 543s import warnings 543s 543s from numpy.version import version as __version__ 543s 543s 543s # disables OpenBLAS affinity setting of the main thread that limits 543s # python threads or processes to one core 543s env_added = [] 543s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 543s if envkey not in os.environ: 543s os.environ[envkey] = '1' 543s env_added.append(envkey) 543s 543s try: 543s from . import multiarray 543s except ImportError as exc: 543s import sys 543s msg = """ 543s 543s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 543s 543s Importing the numpy C-extensions failed. This error can happen for 543s many reasons, often due to issues with your setup or how NumPy was 543s installed. 543s 543s We have compiled some common reasons and troubleshooting tips at: 543s 543s https://numpy.org/devdocs/user/troubleshooting-importerror.html 543s 543s Please note and check the following: 543s 543s * The Python version is: Python%d.%d from "%s" 543s * The NumPy version is: "%s" 543s 543s and make sure that they are the versions you expect. 543s Please carefully study the documentation linked above for further help. 543s 543s Original error was: %s 543s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 543s __version__, exc) 543s > raise ImportError(msg) 543s E ImportError: 543s E 543s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 543s E 543s E Importing the numpy C-extensions failed. This error can happen for 543s E many reasons, often due to issues with your setup or how NumPy was 543s E installed. 543s E 543s E We have compiled some common reasons and troubleshooting tips at: 543s E 543s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 543s E 543s E Please note and check the following: 543s E 543s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 543s E * The NumPy version is: "1.26.4" 543s E 543s E and make sure that they are the versions you expect. 543s E Please carefully study the documentation linked above for further help. 543s E 543s E Original error was: No module named 'numpy.core._multiarray_umath' 543s 543s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 543s 543s The above exception was the direct cause of the following exception: 543s 543s self = 543s 543s def testStringiness(self): 543s """Check that we can detect string-valued items correctly""" 543s > import numpy 543s 543s TestPyCIFRW.py:134: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s """ 543s NumPy 543s ===== 543s 543s Provides 543s 1. An array object of arbitrary homogeneous items 543s 2. Fast mathematical operations over arrays 543s 3. Linear Algebra, Fourier Transforms, Random Number Generation 543s 543s How to use the documentation 543s ---------------------------- 543s Documentation is available in two forms: docstrings provided 543s with the code, and a loose standing reference guide, available from 543s `the NumPy homepage `_. 543s 543s We recommend exploring the docstrings using 543s `IPython `_, an advanced Python shell with 543s TAB-completion and introspection capabilities. See below for further 543s instructions. 543s 543s The docstring examples assume that `numpy` has been imported as ``np``:: 543s 543s >>> import numpy as np 543s 543s Code snippets are indicated by three greater-than signs:: 543s 543s >>> x = 42 543s >>> x = x + 1 543s 543s Use the built-in ``help`` function to view a function's docstring:: 543s 543s >>> help(np.sort) 543s ... # doctest: +SKIP 543s 543s For some objects, ``np.info(obj)`` may provide additional help. This is 543s particularly true if you see the line "Help on ufunc object:" at the top 543s of the help() page. Ufuncs are implemented in C, not Python, for speed. 543s The native Python help() does not know how to view their help, but our 543s np.info() function does. 543s 543s To search for documents containing a keyword, do:: 543s 543s >>> np.lookfor('keyword') 543s ... # doctest: +SKIP 543s 543s General-purpose documents like a glossary and help on the basic concepts 543s of numpy are available under the ``doc`` sub-module:: 543s 543s >>> from numpy import doc 543s >>> help(doc) 543s ... # doctest: +SKIP 543s 543s Available subpackages 543s --------------------- 543s lib 543s Basic functions used by several sub-packages. 543s random 543s Core Random Tools 543s linalg 543s Core Linear Algebra Tools 543s fft 543s Core FFT routines 543s polynomial 543s Polynomial tools 543s testing 543s NumPy testing tools 543s distutils 543s Enhancements to distutils with support for 543s Fortran compilers support and more (for Python <= 3.11). 543s 543s Utilities 543s --------- 543s test 543s Run numpy unittests 543s show_config 543s Show numpy build configuration 543s matlib 543s Make everything matrices. 543s __version__ 543s NumPy version string 543s 543s Viewing documentation using IPython 543s ----------------------------------- 543s 543s Start IPython and import `numpy` usually under the alias ``np``: `import 543s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 543s examples into the shell. To see which functions are available in `numpy`, 543s type ``np.`` (where ```` refers to the TAB key), or use 543s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 543s down the list. To view the docstring for a function, use 543s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 543s the source code). 543s 543s Copies vs. in-place operation 543s ----------------------------- 543s Most of the functions in `numpy` return a copy of the array argument 543s (e.g., `np.sort`). In-place versions of these functions are often 543s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 543s Exceptions to this rule are documented. 543s 543s """ 543s import sys 543s import warnings 543s 543s from ._globals import _NoValue, _CopyMode 543s # These exceptions were moved in 1.25 and are hidden from __dir__() 543s from .exceptions import ( 543s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 543s TooHardError, AxisError) 543s 543s 543s # If a version with git hash was stored, use that instead 543s from . import version 543s from .version import __version__ 543s 543s # We first need to detect if we're being called as part of the numpy setup 543s # procedure itself in a reliable manner. 543s try: 543s __NUMPY_SETUP__ 543s except NameError: 543s __NUMPY_SETUP__ = False 543s 543s if __NUMPY_SETUP__: 543s sys.stderr.write('Running from numpy source directory.\n') 543s else: 543s # Allow distributors to run custom init code before importing numpy.core 543s from . import _distributor_init 543s 543s try: 543s from numpy.__config__ import show as show_config 543s except ImportError as e: 543s msg = """Error importing numpy: you should not try to import numpy from 543s its source directory; please exit the numpy source tree, and relaunch 543s your python interpreter from there.""" 543s > raise ImportError(msg) from e 543s E ImportError: Error importing numpy: you should not try to import numpy from 543s E its source directory; please exit the numpy source tree, and relaunch 543s E your python interpreter from there. 543s 543s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 543s ____________________ FileWriteTestCase.testApostropheInOut _____________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s ______________________ FileWriteTestCase.testBadBeginning ______________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s _____________________ FileWriteTestCase.testCopySaveFrame ______________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s ________________________ FileWriteTestCase.testDupName _________________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s _______________________ FileWriteTestCase.testEmptyDict ________________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s ____________________ FileWriteTestCase.testEmptyStringInOut ____________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s _______________________ FileWriteTestCase.testFirstBlock _______________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s ______________________ FileWriteTestCase.testGetLoopData _______________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s _______________________ FileWriteTestCase.testItemChange _______________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s ____________________ FileWriteTestCase.testLongStringInOut _____________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s _____________________ FileWriteTestCase.testLoopDataInOut ______________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s ____________________ FileWriteTestCase.testLoopStringInOut _____________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s ______________________ FileWriteTestCase.testNumberInOut _______________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s _____________________ FileWriteTestCase.testPermissiveRead _____________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s _____________________ FileWriteTestCase.testPrefixProtocol _____________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s _____________________ FileWriteTestCase.testSemiWhiteSpace _____________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s _____________________ FileWriteTestCase.testStrayCharacter _____________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s ______________________ FileWriteTestCase.testStringInOut _______________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s _______________________ FileWriteTestCase.testWrongLoop ________________________ 543s 543s self = 543s 543s def setUp(self): 543s """Write out a file, then read it in again. Non alphabetic ordering to 543s check order preservation and mixed case.""" 543s # fill up the block with stuff 543s items = (('_item_1','Some data'), 543s ('_item_3','34.2332'), 543s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s ('_item_2','Some_underline_data'), 543s ('_item_empty',''), 543s ('_item_quote',"'ABC"), 543s ('_item_apost','"def'), 543s ('_item_sws'," \n "), 543s ('_item_bad_beg',"data_journal"), 543s (('_item_5','_item_7','_item_6'), 543s ([1,2,3,4], 543s ['a','b','c','d'], 543s [5,6,7,8])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s # save block items as well 543s s_items = (('_sitem_1','Some save data'), 543s ('_sitem_2','Some_underline_data'), 543s ('_sitem_3','34.2332'), 543s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 543s (('_sitem_5','_sitem_6','_sitem_7'), 543s ([1,2,3,4], 543s [5,6,7,8], 543s ['a','b','c','d'])), 543s (('_string_1','_string_2'), 543s ([';this string begins with a semicolon', 543s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 543s ';just_any_old_semicolon-starting-string'], 543s ['a string with a final quote"', 543s 'a string with a " and a safe\';', 543s 'a string with a final \'']))) 543s self.cf = CifFile.CifBlock(items) 543s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 543s cif['Testblock'] = self.cf 543s # Add some comments 543s self.save_block = CifFile.CifBlock(s_items) 543s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 543s self.cfs = cif["test_save_frame"] 543s outfile = open('tests/test.cif','w') 543s outfile.write(str(cif)) 543s outfile.close() 543s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 543s self.df = self.ef['testblock'] 543s self.dfs = self.ef["test_save_frame"] 543s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 543s # test passing a stream directly 543s tstream = open('tests/test.cif') 543s > CifFile.CifFile(tstream,scantype="flex") 543s 543s TestPyCIFRW.py:616: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 543s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 543s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 543s proto_star = getattr(parser,"input")(prepared) 543s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 543s _token = self._peek('END', 'data_heading') 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 543s tok = self._scanner.token(self._pos, types) 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 543s self.scan(restrict) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , restrict = ('END', 'data_heading') 543s 543s def interp_scan(self, restrict): 543s """Should scan another token and add it to the list, self.tokens, 543s and add the restriction to self.restrictions""" 543s # Prepare accepted pattern list 543s if restrict: 543s # only patterns in the 'restrict' parameter or in self.ignore 543s # are accepted 543s accepted_patterns=[] 543s > for p_name, p_regexp in self.patterns: 543s E AttributeError: 'Scanner' object has no attribute 'patterns' 543s 543s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 543s ----------------------------- Captured stdout call ----------------------------- 543s Writing Testblock, 543s All blocks output. 543s WARNING: using Python scanner although C scanner requested 543s ______________________ SimpleWriteTestCase.testNumpyArray ______________________ 543s 543s """ 543s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 543s 543s Please note that this module is private. All functions and objects 543s are available in the main ``numpy`` namespace - use that instead. 543s 543s """ 543s 543s import os 543s import warnings 543s 543s from numpy.version import version as __version__ 543s 543s 543s # disables OpenBLAS affinity setting of the main thread that limits 543s # python threads or processes to one core 543s env_added = [] 543s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 543s if envkey not in os.environ: 543s os.environ[envkey] = '1' 543s env_added.append(envkey) 543s 543s try: 543s > from . import multiarray 543s 543s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 543s from . import overrides 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s """Implementation of __array_function__ overrides from NEP-18.""" 543s import collections 543s import functools 543s import os 543s 543s from .._utils import set_module 543s from .._utils._inspect import getargspec 543s > from numpy.core._multiarray_umath import ( 543s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 543s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 543s 543s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 543s 543s During handling of the above exception, another exception occurred: 543s 543s """ 543s NumPy 543s ===== 543s 543s Provides 543s 1. An array object of arbitrary homogeneous items 543s 2. Fast mathematical operations over arrays 543s 3. Linear Algebra, Fourier Transforms, Random Number Generation 543s 543s How to use the documentation 543s ---------------------------- 543s Documentation is available in two forms: docstrings provided 543s with the code, and a loose standing reference guide, available from 543s `the NumPy homepage `_. 543s 543s We recommend exploring the docstrings using 543s `IPython `_, an advanced Python shell with 543s TAB-completion and introspection capabilities. See below for further 543s instructions. 543s 543s The docstring examples assume that `numpy` has been imported as ``np``:: 543s 543s >>> import numpy as np 543s 543s Code snippets are indicated by three greater-than signs:: 543s 543s >>> x = 42 543s >>> x = x + 1 543s 543s Use the built-in ``help`` function to view a function's docstring:: 543s 543s >>> help(np.sort) 543s ... # doctest: +SKIP 543s 543s For some objects, ``np.info(obj)`` may provide additional help. This is 543s particularly true if you see the line "Help on ufunc object:" at the top 543s of the help() page. Ufuncs are implemented in C, not Python, for speed. 543s The native Python help() does not know how to view their help, but our 543s np.info() function does. 543s 543s To search for documents containing a keyword, do:: 543s 543s >>> np.lookfor('keyword') 543s ... # doctest: +SKIP 543s 543s General-purpose documents like a glossary and help on the basic concepts 543s of numpy are available under the ``doc`` sub-module:: 543s 543s >>> from numpy import doc 543s >>> help(doc) 543s ... # doctest: +SKIP 543s 543s Available subpackages 543s --------------------- 543s lib 543s Basic functions used by several sub-packages. 543s random 543s Core Random Tools 543s linalg 543s Core Linear Algebra Tools 543s fft 543s Core FFT routines 543s polynomial 543s Polynomial tools 543s testing 543s NumPy testing tools 543s distutils 543s Enhancements to distutils with support for 543s Fortran compilers support and more (for Python <= 3.11). 543s 543s Utilities 543s --------- 543s test 543s Run numpy unittests 543s show_config 543s Show numpy build configuration 543s matlib 543s Make everything matrices. 543s __version__ 543s NumPy version string 543s 543s Viewing documentation using IPython 543s ----------------------------------- 543s 543s Start IPython and import `numpy` usually under the alias ``np``: `import 543s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 543s examples into the shell. To see which functions are available in `numpy`, 543s type ``np.`` (where ```` refers to the TAB key), or use 543s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 543s down the list. To view the docstring for a function, use 543s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 543s the source code). 543s 543s Copies vs. in-place operation 543s ----------------------------- 543s Most of the functions in `numpy` return a copy of the array argument 543s (e.g., `np.sort`). In-place versions of these functions are often 543s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 543s Exceptions to this rule are documented. 543s 543s """ 543s import sys 543s import warnings 543s 543s from ._globals import _NoValue, _CopyMode 543s # These exceptions were moved in 1.25 and are hidden from __dir__() 543s from .exceptions import ( 543s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 543s TooHardError, AxisError) 543s 543s 543s # If a version with git hash was stored, use that instead 543s from . import version 543s from .version import __version__ 543s 543s # We first need to detect if we're being called as part of the numpy setup 543s # procedure itself in a reliable manner. 543s try: 543s __NUMPY_SETUP__ 543s except NameError: 543s __NUMPY_SETUP__ = False 543s 543s if __NUMPY_SETUP__: 543s sys.stderr.write('Running from numpy source directory.\n') 543s else: 543s # Allow distributors to run custom init code before importing numpy.core 543s from . import _distributor_init 543s 543s try: 543s > from numpy.__config__ import show as show_config 543s 543s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 543s from numpy.core._multiarray_umath import ( 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s """ 543s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 543s 543s Please note that this module is private. All functions and objects 543s are available in the main ``numpy`` namespace - use that instead. 543s 543s """ 543s 543s import os 543s import warnings 543s 543s from numpy.version import version as __version__ 543s 543s 543s # disables OpenBLAS affinity setting of the main thread that limits 543s # python threads or processes to one core 543s env_added = [] 543s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 543s if envkey not in os.environ: 543s os.environ[envkey] = '1' 543s env_added.append(envkey) 543s 543s try: 543s from . import multiarray 543s except ImportError as exc: 543s import sys 543s msg = """ 543s 543s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 543s 543s Importing the numpy C-extensions failed. This error can happen for 543s many reasons, often due to issues with your setup or how NumPy was 543s installed. 543s 543s We have compiled some common reasons and troubleshooting tips at: 543s 543s https://numpy.org/devdocs/user/troubleshooting-importerror.html 543s 543s Please note and check the following: 543s 543s * The Python version is: Python%d.%d from "%s" 543s * The NumPy version is: "%s" 543s 543s and make sure that they are the versions you expect. 543s Please carefully study the documentation linked above for further help. 543s 543s Original error was: %s 543s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 543s __version__, exc) 543s > raise ImportError(msg) 543s E ImportError: 543s E 543s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 543s E 543s E Importing the numpy C-extensions failed. This error can happen for 543s E many reasons, often due to issues with your setup or how NumPy was 543s E installed. 543s E 543s E We have compiled some common reasons and troubleshooting tips at: 543s E 543s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 543s E 543s E Please note and check the following: 543s E 543s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 543s E * The NumPy version is: "1.26.4" 543s E 543s E and make sure that they are the versions you expect. 543s E Please carefully study the documentation linked above for further help. 543s E 543s E Original error was: No module named 'numpy.core._multiarray_umath' 543s 543s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 543s 543s The above exception was the direct cause of the following exception: 543s 543s self = 543s 543s def testNumpyArray(self): 543s """Check that an array can be output properly""" 543s > import numpy 543s 543s TestPyCIFRW.py:817: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s """ 543s NumPy 543s ===== 543s 543s Provides 543s 1. An array object of arbitrary homogeneous items 543s 2. Fast mathematical operations over arrays 543s 3. Linear Algebra, Fourier Transforms, Random Number Generation 543s 543s How to use the documentation 543s ---------------------------- 543s Documentation is available in two forms: docstrings provided 543s with the code, and a loose standing reference guide, available from 543s `the NumPy homepage `_. 543s 543s We recommend exploring the docstrings using 543s `IPython `_, an advanced Python shell with 543s TAB-completion and introspection capabilities. See below for further 543s instructions. 543s 543s The docstring examples assume that `numpy` has been imported as ``np``:: 543s 543s >>> import numpy as np 543s 543s Code snippets are indicated by three greater-than signs:: 543s 543s >>> x = 42 543s >>> x = x + 1 543s 543s Use the built-in ``help`` function to view a function's docstring:: 543s 543s >>> help(np.sort) 543s ... # doctest: +SKIP 543s 543s For some objects, ``np.info(obj)`` may provide additional help. This is 543s particularly true if you see the line "Help on ufunc object:" at the top 543s of the help() page. Ufuncs are implemented in C, not Python, for speed. 543s The native Python help() does not know how to view their help, but our 543s np.info() function does. 543s 543s To search for documents containing a keyword, do:: 543s 543s >>> np.lookfor('keyword') 543s ... # doctest: +SKIP 543s 543s General-purpose documents like a glossary and help on the basic concepts 543s of numpy are available under the ``doc`` sub-module:: 543s 543s >>> from numpy import doc 543s >>> help(doc) 543s ... # doctest: +SKIP 543s 543s Available subpackages 543s --------------------- 543s lib 543s Basic functions used by several sub-packages. 543s random 543s Core Random Tools 543s linalg 543s Core Linear Algebra Tools 543s fft 543s Core FFT routines 543s polynomial 543s Polynomial tools 543s testing 543s NumPy testing tools 543s distutils 543s Enhancements to distutils with support for 543s Fortran compilers support and more (for Python <= 3.11). 543s 543s Utilities 543s --------- 543s test 543s Run numpy unittests 543s show_config 543s Show numpy build configuration 543s matlib 543s Make everything matrices. 543s __version__ 543s NumPy version string 543s 543s Viewing documentation using IPython 543s ----------------------------------- 543s 543s Start IPython and import `numpy` usually under the alias ``np``: `import 543s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 543s examples into the shell. To see which functions are available in `numpy`, 543s type ``np.`` (where ```` refers to the TAB key), or use 543s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 543s down the list. To view the docstring for a function, use 543s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 543s the source code). 543s 543s Copies vs. in-place operation 543s ----------------------------- 543s Most of the functions in `numpy` return a copy of the array argument 543s (e.g., `np.sort`). In-place versions of these functions are often 543s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 543s Exceptions to this rule are documented. 543s 543s """ 543s import sys 543s import warnings 543s 543s from ._globals import _NoValue, _CopyMode 543s # These exceptions were moved in 1.25 and are hidden from __dir__() 543s from .exceptions import ( 543s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 543s TooHardError, AxisError) 543s 543s 543s # If a version with git hash was stored, use that instead 543s from . import version 543s from .version import __version__ 543s 543s # We first need to detect if we're being called as part of the numpy setup 543s # procedure itself in a reliable manner. 543s try: 543s __NUMPY_SETUP__ 543s except NameError: 543s __NUMPY_SETUP__ = False 543s 543s if __NUMPY_SETUP__: 543s sys.stderr.write('Running from numpy source directory.\n') 543s else: 543s # Allow distributors to run custom init code before importing numpy.core 543s from . import _distributor_init 543s 543s try: 543s from numpy.__config__ import show as show_config 543s except ImportError as e: 543s msg = """Error importing numpy: you should not try to import numpy from 543s its source directory; please exit the numpy source tree, and relaunch 543s your python interpreter from there.""" 543s > raise ImportError(msg) from e 543s E ImportError: Error importing numpy: you should not try to import numpy from 543s E its source directory; please exit the numpy source tree, and relaunch 543s E your python interpreter from there. 543s 543s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 543s ______________________ SimpleWriteTestCase.testNumpyLoop _______________________ 543s 543s """ 543s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 543s 543s Please note that this module is private. All functions and objects 543s are available in the main ``numpy`` namespace - use that instead. 543s 543s """ 543s 543s import os 543s import warnings 543s 543s from numpy.version import version as __version__ 543s 543s 543s # disables OpenBLAS affinity setting of the main thread that limits 543s # python threads or processes to one core 543s env_added = [] 543s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 543s if envkey not in os.environ: 543s os.environ[envkey] = '1' 543s env_added.append(envkey) 543s 543s try: 543s > from . import multiarray 543s 543s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 543s from . import overrides 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s """Implementation of __array_function__ overrides from NEP-18.""" 543s import collections 543s import functools 543s import os 543s 543s from .._utils import set_module 543s from .._utils._inspect import getargspec 543s > from numpy.core._multiarray_umath import ( 543s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 543s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 543s 543s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 543s 543s During handling of the above exception, another exception occurred: 543s 543s """ 543s NumPy 543s ===== 543s 543s Provides 543s 1. An array object of arbitrary homogeneous items 543s 2. Fast mathematical operations over arrays 543s 3. Linear Algebra, Fourier Transforms, Random Number Generation 543s 543s How to use the documentation 543s ---------------------------- 543s Documentation is available in two forms: docstrings provided 543s with the code, and a loose standing reference guide, available from 543s `the NumPy homepage `_. 543s 543s We recommend exploring the docstrings using 543s `IPython `_, an advanced Python shell with 543s TAB-completion and introspection capabilities. See below for further 543s instructions. 543s 543s The docstring examples assume that `numpy` has been imported as ``np``:: 543s 543s >>> import numpy as np 543s 543s Code snippets are indicated by three greater-than signs:: 543s 543s >>> x = 42 543s >>> x = x + 1 543s 543s Use the built-in ``help`` function to view a function's docstring:: 543s 543s >>> help(np.sort) 543s ... # doctest: +SKIP 543s 543s For some objects, ``np.info(obj)`` may provide additional help. This is 543s particularly true if you see the line "Help on ufunc object:" at the top 543s of the help() page. Ufuncs are implemented in C, not Python, for speed. 543s The native Python help() does not know how to view their help, but our 543s np.info() function does. 543s 543s To search for documents containing a keyword, do:: 543s 543s >>> np.lookfor('keyword') 543s ... # doctest: +SKIP 543s 543s General-purpose documents like a glossary and help on the basic concepts 543s of numpy are available under the ``doc`` sub-module:: 543s 543s >>> from numpy import doc 543s >>> help(doc) 543s ... # doctest: +SKIP 543s 543s Available subpackages 543s --------------------- 543s lib 543s Basic functions used by several sub-packages. 543s random 543s Core Random Tools 543s linalg 543s Core Linear Algebra Tools 543s fft 543s Core FFT routines 543s polynomial 543s Polynomial tools 543s testing 543s NumPy testing tools 543s distutils 543s Enhancements to distutils with support for 543s Fortran compilers support and more (for Python <= 3.11). 543s 543s Utilities 543s --------- 543s test 543s Run numpy unittests 543s show_config 543s Show numpy build configuration 543s matlib 543s Make everything matrices. 543s __version__ 543s NumPy version string 543s 543s Viewing documentation using IPython 543s ----------------------------------- 543s 543s Start IPython and import `numpy` usually under the alias ``np``: `import 543s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 543s examples into the shell. To see which functions are available in `numpy`, 543s type ``np.`` (where ```` refers to the TAB key), or use 543s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 543s down the list. To view the docstring for a function, use 543s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 543s the source code). 543s 543s Copies vs. in-place operation 543s ----------------------------- 543s Most of the functions in `numpy` return a copy of the array argument 543s (e.g., `np.sort`). In-place versions of these functions are often 543s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 543s Exceptions to this rule are documented. 543s 543s """ 543s import sys 543s import warnings 543s 543s from ._globals import _NoValue, _CopyMode 543s # These exceptions were moved in 1.25 and are hidden from __dir__() 543s from .exceptions import ( 543s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 543s TooHardError, AxisError) 543s 543s 543s # If a version with git hash was stored, use that instead 543s from . import version 543s from .version import __version__ 543s 543s # We first need to detect if we're being called as part of the numpy setup 543s # procedure itself in a reliable manner. 543s try: 543s __NUMPY_SETUP__ 543s except NameError: 543s __NUMPY_SETUP__ = False 543s 543s if __NUMPY_SETUP__: 543s sys.stderr.write('Running from numpy source directory.\n') 543s else: 543s # Allow distributors to run custom init code before importing numpy.core 543s from . import _distributor_init 543s 543s try: 543s > from numpy.__config__ import show as show_config 543s 543s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 543s from numpy.core._multiarray_umath import ( 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s """ 543s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 543s 543s Please note that this module is private. All functions and objects 543s are available in the main ``numpy`` namespace - use that instead. 543s 543s """ 543s 543s import os 543s import warnings 543s 543s from numpy.version import version as __version__ 543s 543s 543s # disables OpenBLAS affinity setting of the main thread that limits 543s # python threads or processes to one core 543s env_added = [] 543s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 543s if envkey not in os.environ: 543s os.environ[envkey] = '1' 543s env_added.append(envkey) 543s 543s try: 543s from . import multiarray 543s except ImportError as exc: 543s import sys 543s msg = """ 543s 543s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 543s 543s Importing the numpy C-extensions failed. This error can happen for 543s many reasons, often due to issues with your setup or how NumPy was 543s installed. 543s 543s We have compiled some common reasons and troubleshooting tips at: 543s 543s https://numpy.org/devdocs/user/troubleshooting-importerror.html 543s 543s Please note and check the following: 543s 543s * The Python version is: Python%d.%d from "%s" 543s * The NumPy version is: "%s" 543s 543s and make sure that they are the versions you expect. 543s Please carefully study the documentation linked above for further help. 543s 543s Original error was: %s 543s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 543s __version__, exc) 543s > raise ImportError(msg) 543s E ImportError: 543s E 543s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 543s E 543s E Importing the numpy C-extensions failed. This error can happen for 543s E many reasons, often due to issues with your setup or how NumPy was 543s E installed. 543s E 543s E We have compiled some common reasons and troubleshooting tips at: 543s E 543s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 543s E 543s E Please note and check the following: 543s E 543s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 543s E * The NumPy version is: "1.26.4" 543s E 543s E and make sure that they are the versions you expect. 543s E Please carefully study the documentation linked above for further help. 543s E 543s E Original error was: No module named 'numpy.core._multiarray_umath' 543s 543s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 543s 543s The above exception was the direct cause of the following exception: 543s 543s self = 543s 543s def testNumpyLoop(self): 543s """Check that an array in a loop can be output properly""" 543s > import numpy 543s 543s TestPyCIFRW.py:827: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s """ 543s NumPy 543s ===== 543s 543s Provides 543s 1. An array object of arbitrary homogeneous items 543s 2. Fast mathematical operations over arrays 543s 3. Linear Algebra, Fourier Transforms, Random Number Generation 543s 543s How to use the documentation 543s ---------------------------- 543s Documentation is available in two forms: docstrings provided 543s with the code, and a loose standing reference guide, available from 543s `the NumPy homepage `_. 543s 543s We recommend exploring the docstrings using 543s `IPython `_, an advanced Python shell with 543s TAB-completion and introspection capabilities. See below for further 543s instructions. 543s 543s The docstring examples assume that `numpy` has been imported as ``np``:: 543s 543s >>> import numpy as np 543s 543s Code snippets are indicated by three greater-than signs:: 543s 543s >>> x = 42 543s >>> x = x + 1 543s 543s Use the built-in ``help`` function to view a function's docstring:: 543s 543s >>> help(np.sort) 543s ... # doctest: +SKIP 543s 543s For some objects, ``np.info(obj)`` may provide additional help. This is 543s particularly true if you see the line "Help on ufunc object:" at the top 543s of the help() page. Ufuncs are implemented in C, not Python, for speed. 543s The native Python help() does not know how to view their help, but our 543s np.info() function does. 543s 543s To search for documents containing a keyword, do:: 543s 543s >>> np.lookfor('keyword') 543s ... # doctest: +SKIP 543s 543s General-purpose documents like a glossary and help on the basic concepts 543s of numpy are available under the ``doc`` sub-module:: 543s 543s >>> from numpy import doc 543s >>> help(doc) 543s ... # doctest: +SKIP 543s 543s Available subpackages 543s --------------------- 543s lib 543s Basic functions used by several sub-packages. 543s random 543s Core Random Tools 543s linalg 543s Core Linear Algebra Tools 543s fft 543s Core FFT routines 543s polynomial 543s Polynomial tools 543s testing 543s NumPy testing tools 543s distutils 543s Enhancements to distutils with support for 543s Fortran compilers support and more (for Python <= 3.11). 543s 543s Utilities 543s --------- 543s test 543s Run numpy unittests 543s show_config 543s Show numpy build configuration 543s matlib 543s Make everything matrices. 543s __version__ 543s NumPy version string 543s 543s Viewing documentation using IPython 543s ----------------------------------- 543s 543s Start IPython and import `numpy` usually under the alias ``np``: `import 543s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 543s examples into the shell. To see which functions are available in `numpy`, 543s type ``np.`` (where ```` refers to the TAB key), or use 543s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 543s down the list. To view the docstring for a function, use 543s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 543s the source code). 543s 543s Copies vs. in-place operation 543s ----------------------------- 543s Most of the functions in `numpy` return a copy of the array argument 543s (e.g., `np.sort`). In-place versions of these functions are often 543s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 543s Exceptions to this rule are documented. 543s 543s """ 543s import sys 543s import warnings 543s 543s from ._globals import _NoValue, _CopyMode 543s # These exceptions were moved in 1.25 and are hidden from __dir__() 543s from .exceptions import ( 543s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 543s TooHardError, AxisError) 543s 543s 543s # If a version with git hash was stored, use that instead 543s from . import version 543s from .version import __version__ 543s 543s # We first need to detect if we're being called as part of the numpy setup 543s # procedure itself in a reliable manner. 543s try: 543s __NUMPY_SETUP__ 543s except NameError: 543s __NUMPY_SETUP__ = False 543s 543s if __NUMPY_SETUP__: 543s sys.stderr.write('Running from numpy source directory.\n') 543s else: 543s # Allow distributors to run custom init code before importing numpy.core 543s from . import _distributor_init 543s 543s try: 543s from numpy.__config__ import show as show_config 543s except ImportError as e: 543s msg = """Error importing numpy: you should not try to import numpy from 543s its source directory; please exit the numpy source tree, and relaunch 543s your python interpreter from there.""" 543s > raise ImportError(msg) from e 543s E ImportError: Error importing numpy: you should not try to import numpy from 543s E its source directory; please exit the numpy source tree, and relaunch 543s E your python interpreter from there. 543s 543s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 543s ____________________ DDLmValueTestCase.testMatrixConversion ____________________ 543s 543s self = 543s 543s def testMatrixConversion(self): 543s namedef = CifFile.CifBlock() 543s namedef['_type.container'] = 'Matrix' 543s namedef['_type.contents'] = 'Integer' 543s result = CifFile.convert_type(namedef)(self.testblock['_matrix.value']) 543s > self.assertTrue(result[1][2] == 6) 543s E AssertionError: False is not true 543s 543s TestPyCIFRW.py:1503: AssertionError 543s _______________________ DicEvalTestCase.testCalcOldAlias _______________________ 543s 543s self = 543s itemname = '_cell_volume' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_cell_volume' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = , key = '_cell_volume' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_cell_volume' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _cell_volume not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s 543s def testCalcOldAlias(self): 543s """Test that a calculation is performed for an old dataname""" 543s target = self.fb['_cell.volume'] 543s print("CalcOldAlias target is {!r}".format(target)) 543s del self.fb['_cell.volume'] 543s > self.assertTrue(abs(self.fb['_cell_volume']-float(target))<0.01) 543s 543s TestPyCIFRW.py:1824: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s ciffile = 543s 543s > ??? 543s E NameError: name 'drel_runtime' is not defined 543s 543s :8: NameError 543s ----------------------------- Captured stdout call ----------------------------- 543s CIF_CORE3.0.06 is a DDLm dictionary 543s Import mode All applied to following frames 543s ['_atom_site.cartn_x', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_cell.length_b_su', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_h', '_display_colour.hue', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.site_symmetry_2', '_geom_hbond.atom_site_label_h', '_atom_type.atomic_number', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_23', '_cell.angle_beta_su', '_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_chi', '_geom_angle.atom_site_label_3', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_31', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.b_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_model_site.symop', '_geom_torsion.atom_site_label_3', '_geom_bond.atom_site_label_1', '_cell.angle_gamma', '_reflns.limit_l_min', '_cell.length_c_su', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_geom_hbond.site_symmetry_h', '_diffrn_refln.angle_psi', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_cell.angle_gamma_su', '_space_group.name_h-m_ref', '_atom_site_aniso.u_13', '_reflns.limit_l_max', '_display_colour.red', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_k', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_total', '_diffrn_standard_refln.index_l', '_refln.index_k', '_geom_bond.atom_site_label_2', '_atom_sites_fract_transform.mat_31', '_display_colour.green', '_geom_torsion.site_symmetry_4', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_y_su', '_diffrn_orient_matrix.ub_22', '_atom_type.display_colour', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_33', '_geom_torsion.site_symmetry_3', '_cell.length_b', '_atom_site.fract_x_su', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_atom_site.label_component_2', '_atom_type_scat.cromer_mann_b1', '_atom_sites_fract_transform.mat_21', '_atom_sites_fract_transform.vec_3', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_atom_site.fract_y', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22_su', '_atom_sites_cartn_transform.mat_11', '_geom_angle.site_symmetry_1', '_cell.length_a_su', '_cell_measurement_refln.index_l', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_sites_fract_transform.mat_12', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_33', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_a4', '_exptl_crystal_appearance.hue', '_atom_site.fract_z', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_c', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_phi', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns.limit_k_min', '_atom_type.radius_bond', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22_su', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_23_su', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_max', '_cell.length_c', '_cell_measurement_refln.index_k', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_bg_2', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_site.fract_x', '_atom_site_aniso.b_33', '_atom_site.label_component_3', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_12', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha', '_atom_site.label', '_diffrn_refln.counts_net', '_diffrn_orient_refln.index_h', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_1', '_diffrn_refln.angle_omega', '_geom_hbond.site_symmetry_a', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_matrix.ub_32', '_atom_type.atomic_mass', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_refln.index_h', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_kappa', '_atom_site.fract_z_su', '_atom_sites_fract_transform.vec_1', '_atom_site.cartn_z', '_geom_angle.site_symmetry_3', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_1', '_geom_hbond.atom_site_label_a', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_chi', '_geom_angle.site_symmetry_2', '_exptl_crystal_face.index_h', '_atom_site.cartn_y_su', '_cell_measurement_refln.index_h', '_display_colour.blue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_23', '_cell.length_a', '_diffrn_refln.counts_bg_1', '_diffrn_reflns_transf_matrix.11'] 543s TEMPL_ATTR1.4.08 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 543s COM_VAL1.4.05 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 543s Loopable cats:['diffrn_scale_group', 'model_site', 'geom_bond', 'audit_author', 'geom_hbond', 'atom_type', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'publ_body', 'chemical_conn_atom', 'publ_author', 'atom_type_scat', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'space_group_generator', 'reflns_class', 'diffrn_orient_refln', 'publ_contact_author', 'citation_editor', 'citation_author', 'journal_index', 'geom_torsion', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'valence_param', 'diffrn_refln', 'refine_ls_class', 'chemical_conn_bond', 'citation', 'atom_site', 'cell_measurement_refln', 'refln', 'audit_link', 'geom_contact', 'display_colour', 'geom_angle', 'reflns_scale', 'space_group_wyckoff', 'reflns_shell'] 543s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 543s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B']} 543s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_author': [['_publ_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'reflns_class': [['_reflns_class.code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]} 543s Doing full dictionary initialisation 543s Target id: _atom_sites_cartn_transform.matrix 543s Target id: model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 543s atomlist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 543s 543s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 543s 543s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 543s 543s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 543s 543s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 543s 543s 543s molelist = list() 543s dmin = ciffile['_geom.bond_distance_min'] 543s m = 0 543s n = 0 543s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 543s if m1!=0: 543s continue 543s 543s m = drel_runtime.aug_add(m,1) 543s 543s n = drel_runtime.aug_add(n,1) 543s 543s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 543s 543s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 543s 543s while True: 543s connect = "no" 543s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 543s if m2!=m: 543s continue 543s 543s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 543s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range2: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 543s bxyz,tran = Closest( axyz,a2,ciffile) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 543s 543s if d>dmin and d %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 543s 543s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s Target id: _cell.reciprocal_vector_a 543s Found explicit loop category alias: c for cell 543s Target id: _space_group_symop.r 543s Target id: _atom_sites_cartn_transform.mat_22 543s Target id: _atom_sites_fract_transform.matrix 543s Found explicit loop category alias: a for atom_sites_fract_transform 543s Target id: _cell.reciprocal_angle_gamma 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_calc 543s Target id: atom_type 543s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 543s typelist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 543s if type not in typelist: 543s typelist = drel_runtime.aug_append(typelist,type) 543s 543s 543s 543s for type in copy(typelist): 543s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 543s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 543s 543s 543s 543s Target id: _cell.vector_b 543s Target id: _model_site.cartn_xyz 543s Found explicit loop category alias: m for model_site 543s Target id: _reflns_shell.d_res_limits 543s Found explicit loop category alias: s for reflns_shell 543s Target id: _refln.f_squared_calc 543s Target id: _model_site.adp_matrix_beta 543s Found explicit loop category alias: m for model_site 543s Set sub_subject to atom_site 543s Set sub_subject to space_group_symop 543s Target id: _diffrn_orient_refln.hkl 543s Found explicit loop category alias: a for diffrn_orient_refln 543s Target id: _atom_type_scat.hi_ang_fox_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.vector_c 543s Target id: _atom_type_scat.cromer_mann_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.orthogonal_matrix 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_meas 543s Target id: _space_group_symop.id 543s Target id: _refln.d_spacing 543s Target id: _space_group_symop.seitz_matrix 543s Target id: _cell.reciprocal_vector_b 543s Found explicit loop category alias: c for cell 543s Target id: _geom_hbond.distance_ha 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _diffrn_reflns.limit_max 543s Found explicit loop category alias: t for diffrn_reflns 543s Target id: _cell.reciprocal_angle_beta 543s Found explicit loop category alias: c for cell 543s Target id: _space_group.multiplicity 543s Target id: _geom_hbond.angle_dha 543s Found explicit loop category alias: a for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.phase_calc 543s Target id: _atom_sites_cartn_transform.vector 543s Target id: _atom_site.tensor_beta 543s Found explicit loop category alias: a for atom_site 543s Target id: _geom_contact.distance 543s Found explicit loop category alias: c for geom_contact 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _exptl_crystal.colour 543s Target id: _refln.a_meas 543s Target id: _atom_sites_cartn_transform.mat_11 543s Target id: _space_group.crystal_system 543s Target id: _model_site.fract_xyz 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.f_squared_meas 543s Target id: _model_site.adp_eigen_system 543s Target id: _atom_site.cartn_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_type_scat.dispersion_imag 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.reciprocal_metric_tensor 543s Found explicit loop category alias: c for cell 543s Target id: _cell.reciprocal_length_c 543s Target id: _geom_bond.distance 543s Found explicit loop category alias: b for geom_bond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _atom_sites_cartn_transform.mat_32 543s Target id: _cell.reciprocal_angle_alpha 543s Found explicit loop category alias: c for cell 543s Target id: _exptl_crystal.density_diffrn 543s Target id: _cell.reciprocal_length_b 543s Target id: _diffrn_standard_refln.hkl 543s Found explicit loop category alias: d for diffrn_standard_refln 543s Target id: _atom_site.type_symbol 543s Target id: _cell_measurement_refln.hkl 543s Found explicit loop category alias: c for cell_measurement_refln 543s Target id: _atom_sites_cartn_transform.mat_33 543s Target id: geom_torsion 543s Syntax error at position 1410, line 3695 token =, value = 543s Surrounding text: .atom_site_label_1 = m1.label 543s .atom_site_label_2 *= m2.label 543s .atom_site_label_3 = m3.label 543s 543s Syntax error in method for geom_torsion; leaving as is 543s ("", 'SyntaxError()') 543s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 543s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 543s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 543s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 543s tok = call_errorfunc(self.errorfunc, errtoken, self) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 543s r = errorfunc(token) 543s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 543s raise SyntaxError 543s None 543s Target id: _cell.reciprocal_vector_c 543s Found explicit loop category alias: c for cell 543s Target id: _atom_type.radius_contact 543s Target id: _refln.b_calc 543s Target id: _atom_sites_cartn_transform.mat_31 543s Target id: _refln.f_squared_meas_su 543s Target id: _atom_sites_cartn_transform.mat_21 543s Target id: _atom_type.key 543s Target id: _refine_diff.density_rms 543s Target id: _atom_type.number_in_cell 543s Found explicit loop category alias: t for atom_type 543s Target id: _cell.vector_a 543s Target id: _exptl_crystal_face.hkl 543s Found explicit loop category alias: f for exptl_crystal_face 543s Target id: _refine_diff.density_min 543s Target id: _geom_hbond.distance_da 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.b_meas 543s Target id: _refln.sin_theta_over_lambda 543s Found explicit loop category alias: r for refln 543s Target id: _atom_site_aniso.matrix_u 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _space_group_symop.rt 543s Target id: _refln.f_complex 543s Found explicit loop category alias: r for refln 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type_scat 543s Target id: _refln.f_meas_su 543s Target id: _reflns.limit_max 543s Found explicit loop category alias: t for reflns 543s Target id: _refln.hkl 543s Found explicit loop category alias: r for refln 543s Target id: _diffrn_orient_matrix.ubij 543s Found explicit loop category alias: o for diffrn_orient_matrix 543s Target id: _refine_ls.r_factor_all 543s Target id: _refine_diff.density_max 543s Target id: _atom_sites_cartn_transform.mat_13 543s Target id: _atom_type_scat.dispersion_real 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.volume 543s Found explicit loop category alias: c for cell 543s Target id: _atom_site.site_symmetry_multiplicity 543s Found explicit loop category alias: a for atom_site 543s Target id: _diffrn_refln.hkl 543s Found explicit loop category alias: a for diffrn_refln 543s Target id: _cell.reciprocal_length_a 543s Target id: _atom_site.fract_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_sites_cartn_transform.mat_12 543s Target id: _model_site.type_symbol 543s Target id: _cell.atomic_mass 543s Target id: _refln.form_factor_table 543s Found explicit loop category alias: r for refln 543s Target id: geom_contact 543s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 543s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_model_site.symop"][__pi2]!='1_555': 543s continue 543s 543s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 543s 543s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 543s 543s label = ciffile["_model_site.label"][__pi2] 543s 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range3: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 543s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s tran = list( StarList([i,j,k])) 543s bxyz = drel_runtime.drel_add(axyz,tran) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 543s 543s if dradc: 543s continue 543s 543s 543s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 543s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _refln.intensity_calc 543s Target id: geom_angle 543s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 543s dmin = ciffile['_geom.bond_distance_min'] 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d1 = numpy.linalg.norm( v1) 543s 543s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s __loop_range3 = [a for a in __loop_range3 if a > j] 543s for k in __loop_range3: 543s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 543s continue 543s 543s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d2 = numpy.linalg.norm( v2) 543s 543s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 543s continue 543s 543s 543s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 543s 543s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 543s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 543s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _atom_site_aniso.matrix_b 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _cell.convert_uiso_to_uij 543s Found explicit loop category alias: c for cell 543s Target id: _model_site.radius_contact 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Target id: _reflns.limit_min 543s Found explicit loop category alias: t for reflns 543s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 543s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 543s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 543s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 543s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 543s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 543s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 543s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 543s def SymKey (s,ciffile): 543s if s=='.': 543s n = 1 543s 543s else: 543s n = int( s[0]) 543s 543s SymKey = n 543s 543s 543s return SymKey 543s 543s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 543s def SymLat (s,ciffile): 543s if s[0]==' ': 543s v = StarList([5,5,5]) 543s 543s else: 543s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 543s 543s SymLat = numpy.subtract(v,5) 543s 543s 543s return SymLat 543s 543s Set sub_subject to space_group_symop 543s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 543s def SymEquiv (c,x,ciffile): 543s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 543s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 543s 543s 543s return SymEquiv 543s 543s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 543s def Symop (n,t,ciffile): 543s d = drel_runtime.drel_add(t,5) 543s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 543s 543s 543s return Symop 543s 543s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 543s def Closest (v,w,ciffile): 543s d = numpy.subtract(v,w) 543s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 543s 543s Closest = list( [drel_runtime.drel_add(v,t),t]) 543s 543s 543s return Closest 543s 543s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 543s def SeitzFromJones (j,ciffile): 543s joneschrs = "123456xyz/,+- " 543s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 543s 543s axis = 0 543s 543s sign = 1 543s 543s inum = 0 543s 543s for i in range(0,numpy.subtract(len( j),1)+1,1): 543s c = j[i] 543s if c not in joneschrs: 543s print( 'illegal char in symmetry xyz') 543s 543s 543s if c==' ': 543s continue 543s 543s 543s if c==',': 543s axis = drel_runtime.aug_add(axis,1) 543s inum = 0 543s 543s sign = 1 543s 543s 543s elif c=='+': 543s sign = drel_runtime.drel_dot(+1,1) 543s 543s elif c=='-': 543s sign = drel_runtime.drel_dot(-1,1) 543s 543s elif c=='x': 543s s[axis,0] = sign 543s 543s elif c=='y': 543s s[axis,1] = sign 543s 543s elif c=='z': 543s s[axis,2] = sign 543s 543s else: 543s if inum==0: 543s m = int( c) 543s 543s if inum==1 and c!='/': 543s print( 'illegal num in symmetry xyz') 543s 543s 543s if inum==2: 543s n = int( c) 543s if n==5: 543s print( 'illegal translation in symmetry xyz') 543s 543s 543s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 543s 543s sign = 1 543s 543s 543s 543s inum = drel_runtime.aug_add(inum,1) 543s 543s 543s 543s 543s 543s SeitzFromJones = s 543s 543s 543s return SeitzFromJones 543s 543s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 543s def AtomType (s,ciffile): 543s m = len( s) 543s n = 1 543s 543s if m>1 and s[1] not in '0123456789': 543s n = 2 543s 543s 543s if m>2 and s[2] in '+-': 543s n = 3 543s 543s 543s if m>3 and s[3] in '+-': 543s n = 4 543s 543s 543s AtomType = s[0:n] 543s 543s 543s return AtomType 543s 543s _cell.volume: is_value False provide_value False value '635.3' 543s CalcOldAlias target is '635.3' 543s All recursive calls will set allow_defaults to False 543s Recursion watch: call stack: ['_cell_volume'] 543s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 543s Executing function for _cell.volume: 543s Can't import numerical python, this method may not work 543s ______________________ DicEvalTestCase.testCategoryMethod ______________________ 543s 543s self = 543s itemname = 'model_site' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: 'model_site' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = , key = 'model_site' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = 'model_site' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname model_site not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s 543s def testCategoryMethod(self): 543s """Test that a category method calculates and updates""" 543s # delete pre-existing values 543s del self.fb['_model_site.adp_eigen_system'] 543s del self.fb["_model_site.label"] 543s del self.fb["_model_site.symop"] 543s self.fb.provide_value = True 543s > result = self.fb['model_site'] 543s 543s TestPyCIFRW.py:1845: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s ciffile = 543s 543s > ??? 543s E NameError: name 'drel_runtime' is not defined 543s 543s :22: NameError 543s ----------------------------- Captured stdout call ----------------------------- 543s CIF_CORE3.0.06 is a DDLm dictionary 543s Import mode All applied to following frames 543s ['_atom_site.cartn_x', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_cell.length_b_su', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_h', '_display_colour.hue', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.site_symmetry_2', '_geom_hbond.atom_site_label_h', '_atom_type.atomic_number', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_23', '_cell.angle_beta_su', '_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_chi', '_geom_angle.atom_site_label_3', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_31', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.b_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_model_site.symop', '_geom_torsion.atom_site_label_3', '_geom_bond.atom_site_label_1', '_cell.angle_gamma', '_reflns.limit_l_min', '_cell.length_c_su', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_geom_hbond.site_symmetry_h', '_diffrn_refln.angle_psi', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_cell.angle_gamma_su', '_space_group.name_h-m_ref', '_atom_site_aniso.u_13', '_reflns.limit_l_max', '_display_colour.red', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_k', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_total', '_diffrn_standard_refln.index_l', '_refln.index_k', '_geom_bond.atom_site_label_2', '_atom_sites_fract_transform.mat_31', '_display_colour.green', '_geom_torsion.site_symmetry_4', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_y_su', '_diffrn_orient_matrix.ub_22', '_atom_type.display_colour', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_33', '_geom_torsion.site_symmetry_3', '_cell.length_b', '_atom_site.fract_x_su', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_atom_site.label_component_2', '_atom_type_scat.cromer_mann_b1', '_atom_sites_fract_transform.mat_21', '_atom_sites_fract_transform.vec_3', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_atom_site.fract_y', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22_su', '_atom_sites_cartn_transform.mat_11', '_geom_angle.site_symmetry_1', '_cell.length_a_su', '_cell_measurement_refln.index_l', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_sites_fract_transform.mat_12', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_33', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_a4', '_exptl_crystal_appearance.hue', '_atom_site.fract_z', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_c', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_phi', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns.limit_k_min', '_atom_type.radius_bond', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22_su', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_23_su', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_max', '_cell.length_c', '_cell_measurement_refln.index_k', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_bg_2', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_site.fract_x', '_atom_site_aniso.b_33', '_atom_site.label_component_3', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_12', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha', '_atom_site.label', '_diffrn_refln.counts_net', '_diffrn_orient_refln.index_h', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_1', '_diffrn_refln.angle_omega', '_geom_hbond.site_symmetry_a', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_matrix.ub_32', '_atom_type.atomic_mass', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_refln.index_h', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_kappa', '_atom_site.fract_z_su', '_atom_sites_fract_transform.vec_1', '_atom_site.cartn_z', '_geom_angle.site_symmetry_3', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_1', '_geom_hbond.atom_site_label_a', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_chi', '_geom_angle.site_symmetry_2', '_exptl_crystal_face.index_h', '_atom_site.cartn_y_su', '_cell_measurement_refln.index_h', '_display_colour.blue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_23', '_cell.length_a', '_diffrn_refln.counts_bg_1', '_diffrn_reflns_transf_matrix.11'] 543s TEMPL_ATTR1.4.08 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 543s COM_VAL1.4.05 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 543s Loopable cats:['diffrn_scale_group', 'model_site', 'geom_bond', 'audit_author', 'geom_hbond', 'atom_type', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'publ_body', 'chemical_conn_atom', 'publ_author', 'atom_type_scat', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'space_group_generator', 'reflns_class', 'diffrn_orient_refln', 'publ_contact_author', 'citation_editor', 'citation_author', 'journal_index', 'geom_torsion', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'valence_param', 'diffrn_refln', 'refine_ls_class', 'chemical_conn_bond', 'citation', 'atom_site', 'cell_measurement_refln', 'refln', 'audit_link', 'geom_contact', 'display_colour', 'geom_angle', 'reflns_scale', 'space_group_wyckoff', 'reflns_shell'] 543s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 543s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B']} 543s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_author': [['_publ_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'reflns_class': [['_reflns_class.code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]} 543s Doing full dictionary initialisation 543s Target id: _atom_sites_cartn_transform.matrix 543s Target id: model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 543s atomlist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 543s 543s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 543s 543s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 543s 543s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 543s 543s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 543s 543s 543s molelist = list() 543s dmin = ciffile['_geom.bond_distance_min'] 543s m = 0 543s n = 0 543s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 543s if m1!=0: 543s continue 543s 543s m = drel_runtime.aug_add(m,1) 543s 543s n = drel_runtime.aug_add(n,1) 543s 543s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 543s 543s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 543s 543s while True: 543s connect = "no" 543s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 543s if m2!=m: 543s continue 543s 543s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 543s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range2: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 543s bxyz,tran = Closest( axyz,a2,ciffile) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 543s 543s if d>dmin and d %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 543s 543s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s Target id: _cell.reciprocal_vector_a 543s Found explicit loop category alias: c for cell 543s Target id: _space_group_symop.r 543s Target id: _atom_sites_cartn_transform.mat_22 543s Target id: _atom_sites_fract_transform.matrix 543s Found explicit loop category alias: a for atom_sites_fract_transform 543s Target id: _cell.reciprocal_angle_gamma 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_calc 543s Target id: atom_type 543s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 543s typelist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loE: pybuild pybuild:389: test: plugin distutils failed with: exit code=1: cd /tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 543s I: pybuild base:311: cd /tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build; python3.12 -m pytest -v TestPyCIFRW.py 543s op_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 543s if type not in typelist: 543s typelist = drel_runtime.aug_append(typelist,type) 543s 543s 543s 543s for type in copy(typelist): 543s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 543s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 543s 543s 543s 543s Target id: _cell.vector_b 543s Target id: _model_site.cartn_xyz 543s Found explicit loop category alias: m for model_site 543s Target id: _reflns_shell.d_res_limits 543s Found explicit loop category alias: s for reflns_shell 543s Target id: _refln.f_squared_calc 543s Target id: _model_site.adp_matrix_beta 543s Found explicit loop category alias: m for model_site 543s Set sub_subject to atom_site 543s Set sub_subject to space_group_symop 543s Target id: _diffrn_orient_refln.hkl 543s Found explicit loop category alias: a for diffrn_orient_refln 543s Target id: _atom_type_scat.hi_ang_fox_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.vector_c 543s Target id: _atom_type_scat.cromer_mann_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.orthogonal_matrix 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_meas 543s Target id: _space_group_symop.id 543s Target id: _refln.d_spacing 543s Target id: _space_group_symop.seitz_matrix 543s Target id: _cell.reciprocal_vector_b 543s Found explicit loop category alias: c for cell 543s Target id: _geom_hbond.distance_ha 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _diffrn_reflns.limit_max 543s Found explicit loop category alias: t for diffrn_reflns 543s Target id: _cell.reciprocal_angle_beta 543s Found explicit loop category alias: c for cell 543s Target id: _space_group.multiplicity 543s Target id: _geom_hbond.angle_dha 543s Found explicit loop category alias: a for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.phase_calc 543s Target id: _atom_sites_cartn_transform.vector 543s Target id: _atom_site.tensor_beta 543s Found explicit loop category alias: a for atom_site 543s Target id: _geom_contact.distance 543s Found explicit loop category alias: c for geom_contact 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _exptl_crystal.colour 543s Target id: _refln.a_meas 543s Target id: _atom_sites_cartn_transform.mat_11 543s Target id: _space_group.crystal_system 543s Target id: _model_site.fract_xyz 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.f_squared_meas 543s Target id: _model_site.adp_eigen_system 543s Target id: _atom_site.cartn_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_type_scat.dispersion_imag 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.reciprocal_metric_tensor 543s Found explicit loop category alias: c for cell 543s Target id: _cell.reciprocal_length_c 543s Target id: _geom_bond.distance 543s Found explicit loop category alias: b for geom_bond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _atom_sites_cartn_transform.mat_32 543s Target id: _cell.reciprocal_angle_alpha 543s Found explicit loop category alias: c for cell 543s Target id: _exptl_crystal.density_diffrn 543s Target id: _cell.reciprocal_length_b 543s Target id: _diffrn_standard_refln.hkl 543s Found explicit loop category alias: d for diffrn_standard_refln 543s Target id: _atom_site.type_symbol 543s Target id: _cell_measurement_refln.hkl 543s Found explicit loop category alias: c for cell_measurement_refln 543s Target id: _atom_sites_cartn_transform.mat_33 543s Target id: geom_torsion 543s Syntax error at position 1410, line 9749 token =, value = 543s Surrounding text: .atom_site_label_1 = m1.label 543s .atom_site_label_2 *= m2.label 543s .atom_site_label_3 = m3.label 543s 543s Syntax error in method for geom_torsion; leaving as is 543s ("", 'SyntaxError()') 543s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 543s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 543s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 543s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 543s tok = call_errorfunc(self.errorfunc, errtoken, self) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 543s r = errorfunc(token) 543s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 543s raise SyntaxError 543s None 543s Target id: _cell.reciprocal_vector_c 543s Found explicit loop category alias: c for cell 543s Target id: _atom_type.radius_contact 543s Target id: _refln.b_calc 543s Target id: _atom_sites_cartn_transform.mat_31 543s Target id: _refln.f_squared_meas_su 543s Target id: _atom_sites_cartn_transform.mat_21 543s Target id: _atom_type.key 543s Target id: _refine_diff.density_rms 543s Target id: _atom_type.number_in_cell 543s Found explicit loop category alias: t for atom_type 543s Target id: _cell.vector_a 543s Target id: _exptl_crystal_face.hkl 543s Found explicit loop category alias: f for exptl_crystal_face 543s Target id: _refine_diff.density_min 543s Target id: _geom_hbond.distance_da 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.b_meas 543s Target id: _refln.sin_theta_over_lambda 543s Found explicit loop category alias: r for refln 543s Target id: _atom_site_aniso.matrix_u 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _space_group_symop.rt 543s Target id: _refln.f_complex 543s Found explicit loop category alias: r for refln 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type_scat 543s Target id: _refln.f_meas_su 543s Target id: _reflns.limit_max 543s Found explicit loop category alias: t for reflns 543s Target id: _refln.hkl 543s Found explicit loop category alias: r for refln 543s Target id: _diffrn_orient_matrix.ubij 543s Found explicit loop category alias: o for diffrn_orient_matrix 543s Target id: _refine_ls.r_factor_all 543s Target id: _refine_diff.density_max 543s Target id: _atom_sites_cartn_transform.mat_13 543s Target id: _atom_type_scat.dispersion_real 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.volume 543s Found explicit loop category alias: c for cell 543s Target id: _atom_site.site_symmetry_multiplicity 543s Found explicit loop category alias: a for atom_site 543s Target id: _diffrn_refln.hkl 543s Found explicit loop category alias: a for diffrn_refln 543s Target id: _cell.reciprocal_length_a 543s Target id: _atom_site.fract_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_sites_cartn_transform.mat_12 543s Target id: _model_site.type_symbol 543s Target id: _cell.atomic_mass 543s Target id: _refln.form_factor_table 543s Found explicit loop category alias: r for refln 543s Target id: geom_contact 543s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 543s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_model_site.symop"][__pi2]!='1_555': 543s continue 543s 543s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 543s 543s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 543s 543s label = ciffile["_model_site.label"][__pi2] 543s 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range3: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 543s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s tran = list( StarList([i,j,k])) 543s bxyz = drel_runtime.drel_add(axyz,tran) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 543s 543s if dradc: 543s continue 543s 543s 543s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 543s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _refln.intensity_calc 543s Target id: geom_angle 543s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 543s dmin = ciffile['_geom.bond_distance_min'] 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d1 = numpy.linalg.norm( v1) 543s 543s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s __loop_range3 = [a for a in __loop_range3 if a > j] 543s for k in __loop_range3: 543s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 543s continue 543s 543s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d2 = numpy.linalg.norm( v2) 543s 543s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 543s continue 543s 543s 543s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 543s 543s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 543s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 543s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _atom_site_aniso.matrix_b 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _cell.convert_uiso_to_uij 543s Found explicit loop category alias: c for cell 543s Target id: _model_site.radius_contact 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Target id: _reflns.limit_min 543s Found explicit loop category alias: t for reflns 543s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 543s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 543s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 543s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 543s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 543s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 543s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 543s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 543s def SymKey (s,ciffile): 543s if s=='.': 543s n = 1 543s 543s else: 543s n = int( s[0]) 543s 543s SymKey = n 543s 543s 543s return SymKey 543s 543s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 543s def SymLat (s,ciffile): 543s if s[0]==' ': 543s v = StarList([5,5,5]) 543s 543s else: 543s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 543s 543s SymLat = numpy.subtract(v,5) 543s 543s 543s return SymLat 543s 543s Set sub_subject to space_group_symop 543s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 543s def SymEquiv (c,x,ciffile): 543s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 543s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 543s 543s 543s return SymEquiv 543s 543s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 543s def Symop (n,t,ciffile): 543s d = drel_runtime.drel_add(t,5) 543s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 543s 543s 543s return Symop 543s 543s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 543s def Closest (v,w,ciffile): 543s d = numpy.subtract(v,w) 543s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 543s 543s Closest = list( [drel_runtime.drel_add(v,t),t]) 543s 543s 543s return Closest 543s 543s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 543s def SeitzFromJones (j,ciffile): 543s joneschrs = "123456xyz/,+- " 543s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 543s 543s axis = 0 543s 543s sign = 1 543s 543s inum = 0 543s 543s for i in range(0,numpy.subtract(len( j),1)+1,1): 543s c = j[i] 543s if c not in joneschrs: 543s print( 'illegal char in symmetry xyz') 543s 543s 543s if c==' ': 543s continue 543s 543s 543s if c==',': 543s axis = drel_runtime.aug_add(axis,1) 543s inum = 0 543s 543s sign = 1 543s 543s 543s elif c=='+': 543s sign = drel_runtime.drel_dot(+1,1) 543s 543s elif c=='-': 543s sign = drel_runtime.drel_dot(-1,1) 543s 543s elif c=='x': 543s s[axis,0] = sign 543s 543s elif c=='y': 543s s[axis,1] = sign 543s 543s elif c=='z': 543s s[axis,2] = sign 543s 543s else: 543s if inum==0: 543s m = int( c) 543s 543s if inum==1 and c!='/': 543s print( 'illegal num in symmetry xyz') 543s 543s 543s if inum==2: 543s n = int( c) 543s if n==5: 543s print( 'illegal translation in symmetry xyz') 543s 543s 543s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 543s 543s sign = 1 543s 543s 543s 543s inum = drel_runtime.aug_add(inum,1) 543s 543s 543s 543s 543s 543s SeitzFromJones = s 543s 543s 543s return SeitzFromJones 543s 543s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 543s def AtomType (s,ciffile): 543s m = len( s) 543s n = 1 543s 543s if m>1 and s[1] not in '0123456789': 543s n = 2 543s 543s 543s if m>2 and s[2] in '+-': 543s n = 3 543s 543s 543s if m>3 and s[3] in '+-': 543s n = 4 543s 543s 543s AtomType = s[0:n] 543s 543s 543s return AtomType 543s 543s All recursive calls will set allow_defaults to False 543s Recursion watch: call stack: ['model_site'] 543s Aliases for model_site: [] 543s **Tried pullbacks, obtained for MODEL {} 543s Executing function for model_site: 543s Can't import numerical python, this method may not work 543s names in cat = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.label_component_3', '_atom_site.fract_y_su', '_atom_site.description', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_order', '_atom_site.fract_x_su', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site.tensor_beta', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13', '_atom_site_aniso.U_12_su'} 543s names in cat -> ['_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site.occupancy', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site_aniso.U_13', '_atom_site.fract_z'] 543s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 543s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 543s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 543s Executing function for _atom_site.fract_xyz: 543s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 543s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 543s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 543s Function passed variables 0.5505 0.6374 0.1605 543s Can't import numerical python, this method may not work 543s Function passed variables 0.4009 0.5162 0.229 543s Can't import numerical python, this method may not work 543s Function passed variables 0.2501 0.5707 0.6014 543s Can't import numerical python, this method may not work 543s Function passed variables 0.417 0.693 0.4954 543s Can't import numerical python, this method may not work 543s Function passed variables 0.3145 0.6704 0.6425 543s Can't import numerical python, this method may not work 543s Function passed variables 0.2789 0.7488 0.8378 543s Can't import numerical python, this method may not work 543s Function passed variables 0.3417 0.8529 0.8859 543s Can't import numerical python, this method may not work 543s Function passed variables 0.4445 0.8778 0.7425 543s Can't import numerical python, this method may not work 543s Function passed variables 0.4797 0.7975 0.5487 543s Can't import numerical python, this method may not work 543s Function passed variables 0.4549 0.6092 0.2873 543s Can't import numerical python, this method may not work 543s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 543s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 543s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 543s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 543s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 543s ________________________ DicEvalTestCase.testCellVolume ________________________ 543s 543s self = 543s itemname = '_cell.volume' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_cell.volume' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = , key = '_cell.volume' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_cell.volume' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _cell.volume not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s 543s def testCellVolume(self): 543s > self.check_value('_cell.volume') 543s 543s TestPyCIFRW.py:1806: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s TestPyCIFRW.py:1798: in check_value 543s result = self.fb[dataname] 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s ciffile = 543s 543s > ??? 543s E NameError: name 'drel_runtime' is not defined 543s 543s :8: NameError 543s ----------------------------- Captured stdout call ----------------------------- 543s CIF_CORE3.0.06 is a DDLm dictionary 543s Import mode All applied to following frames 543s ['_atom_site.cartn_x', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_cell.length_b_su', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_h', '_display_colour.hue', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.site_symmetry_2', '_geom_hbond.atom_site_label_h', '_atom_type.atomic_number', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_23', '_cell.angle_beta_su', '_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_chi', '_geom_angle.atom_site_label_3', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_31', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.b_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_model_site.symop', '_geom_torsion.atom_site_label_3', '_geom_bond.atom_site_label_1', '_cell.angle_gamma', '_reflns.limit_l_min', '_cell.length_c_su', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_geom_hbond.site_symmetry_h', '_diffrn_refln.angle_psi', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_cell.angle_gamma_su', '_space_group.name_h-m_ref', '_atom_site_aniso.u_13', '_reflns.limit_l_max', '_display_colour.red', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_k', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_total', '_diffrn_standard_refln.index_l', '_refln.index_k', '_geom_bond.atom_site_label_2', '_atom_sites_fract_transform.mat_31', '_display_colour.green', '_geom_torsion.site_symmetry_4', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_y_su', '_diffrn_orient_matrix.ub_22', '_atom_type.display_colour', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_33', '_geom_torsion.site_symmetry_3', '_cell.length_b', '_atom_site.fract_x_su', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_atom_site.label_component_2', '_atom_type_scat.cromer_mann_b1', '_atom_sites_fract_transform.mat_21', '_atom_sites_fract_transform.vec_3', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_atom_site.fract_y', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22_su', '_atom_sites_cartn_transform.mat_11', '_geom_angle.site_symmetry_1', '_cell.length_a_su', '_cell_measurement_refln.index_l', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_sites_fract_transform.mat_12', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_33', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_a4', '_exptl_crystal_appearance.hue', '_atom_site.fract_z', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_c', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_phi', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns.limit_k_min', '_atom_type.radius_bond', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22_su', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_23_su', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_max', '_cell.length_c', '_cell_measurement_refln.index_k', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_bg_2', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_site.fract_x', '_atom_site_aniso.b_33', '_atom_site.label_component_3', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_12', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha', '_atom_site.label', '_diffrn_refln.counts_net', '_diffrn_orient_refln.index_h', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_1', '_diffrn_refln.angle_omega', '_geom_hbond.site_symmetry_a', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_matrix.ub_32', '_atom_type.atomic_mass', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_refln.index_h', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_kappa', '_atom_site.fract_z_su', '_atom_sites_fract_transform.vec_1', '_atom_site.cartn_z', '_geom_angle.site_symmetry_3', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_1', '_geom_hbond.atom_site_label_a', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_chi', '_geom_angle.site_symmetry_2', '_exptl_crystal_face.index_h', '_atom_site.cartn_y_su', '_cell_measurement_refln.index_h', '_display_colour.blue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_23', '_cell.length_a', '_diffrn_refln.counts_bg_1', '_diffrn_reflns_transf_matrix.11'] 543s TEMPL_ATTR1.4.08 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 543s COM_VAL1.4.05 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 543s Loopable cats:['diffrn_scale_group', 'model_site', 'geom_bond', 'audit_author', 'geom_hbond', 'atom_type', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'publ_body', 'chemical_conn_atom', 'publ_author', 'atom_type_scat', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'space_group_generator', 'reflns_class', 'diffrn_orient_refln', 'publ_contact_author', 'citation_editor', 'citation_author', 'journal_index', 'geom_torsion', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'valence_param', 'diffrn_refln', 'refine_ls_class', 'chemical_conn_bond', 'citation', 'atom_site', 'cell_measurement_refln', 'refln', 'audit_link', 'geom_contact', 'display_colour', 'geom_angle', 'reflns_scale', 'space_group_wyckoff', 'reflns_shell'] 543s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 543s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B']} 543s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_author': [['_publ_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'reflns_class': [['_reflns_class.code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]} 543s Doing full dictionary initialisation 543s Target id: _atom_sites_cartn_transform.matrix 543s Target id: model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 543s atomlist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 543s 543s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 543s 543s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 543s 543s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 543s 543s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 543s 543s 543s molelist = list() 543s dmin = ciffile['_geom.bond_distance_min'] 543s m = 0 543s n = 0 543s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 543s if m1!=0: 543s continue 543s 543s m = drel_runtime.aug_add(m,1) 543s 543s n = drel_runtime.aug_add(n,1) 543s 543s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 543s 543s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 543s 543s while True: 543s connect = "no" 543s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 543s if m2!=m: 543s continue 543s 543s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 543s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range2: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 543s bxyz,tran = Closest( axyz,a2,ciffile) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 543s 543s if d>dmin and d %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 543s 543s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s Target id: _cell.reciprocal_vector_a 543s Found explicit loop category alias: c for cell 543s Target id: _space_group_symop.r 543s Target id: _atom_sites_cartn_transform.mat_22 543s Target id: _atom_sites_fract_transform.matrix 543s Found explicit loop category alias: a for atom_sites_fract_transform 543s Target id: _cell.reciprocal_angle_gamma 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_calc 543s Target id: atom_type 543s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 543s typelist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 543s if type not in typelist: 543s typelist = drel_runtime.aug_append(typelist,type) 543s 543s 543s 543s for type in copy(typelist): 543s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 543s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 543s 543s 543s 543s Target id: _cell.vector_b 543s Target id: _model_site.cartn_xyz 543s Found explicit loop category alias: m for model_site 543s Target id: _reflns_shell.d_res_limits 543s Found explicit loop category alias: s for reflns_shell 543s Target id: _refln.f_squared_calc 543s Target id: _model_site.adp_matrix_beta 543s Found explicit loop category alias: m for model_site 543s Set sub_subject to atom_site 543s Set sub_subject to space_group_symop 543s Target id: _diffrn_orient_refln.hkl 543s Found explicit loop category alias: a for diffrn_orient_refln 543s Target id: _atom_type_scat.hi_ang_fox_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.vector_c 543s Target id: _atom_type_scat.cromer_mann_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.orthogonal_matrix 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_meas 543s Target id: _space_group_symop.id 543s Target id: _refln.d_spacing 543s Target id: _space_group_symop.seitz_matrix 543s Target id: _cell.reciprocal_vector_b 543s Found explicit loop category alias: c for cell 543s Target id: _geom_hbond.distance_ha 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _diffrn_reflns.limit_max 543s Found explicit loop category alias: t for diffrn_reflns 543s Target id: _cell.reciprocal_angle_beta 543s Found explicit loop category alias: c for cell 543s Target id: _space_group.multiplicity 543s Target id: _geom_hbond.angle_dha 543s Found explicit loop category alias: a for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.phase_calc 543s Target id: _atom_sites_cartn_transform.vector 543s Target id: _atom_site.tensor_beta 543s Found explicit loop category alias: a for atom_site 543s Target id: _geom_contact.distance 543s Found explicit loop category alias: c for geom_contact 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _exptl_crystal.colour 543s Target id: _refln.a_meas 543s Target id: _atom_sites_cartn_transform.mat_11 543s Target id: _space_group.crystal_system 543s Target id: _model_site.fract_xyz 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.f_squared_meas 543s Target id: _model_site.adp_eigen_system 543s Target id: _atom_site.cartn_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_type_scat.dispersion_imag 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.reciprocal_metric_tensor 543s Found explicit loop category alias: c for cell 543s Target id: _cell.reciprocal_length_c 543s Target id: _geom_bond.distance 543s Found explicit loop category alias: b for geom_bond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _atom_sites_cartn_transform.mat_32 543s Target id: _cell.reciprocal_angle_alpha 543s Found explicit loop category alias: c for cell 543s Target id: _exptl_crystal.density_diffrn 543s Target id: _cell.reciprocal_length_b 543s Target id: _diffrn_standard_refln.hkl 543s Found explicit loop category alias: d for diffrn_standard_refln 543s Target id: _atom_site.type_symbol 543s Target id: _cell_measurement_refln.hkl 543s Found explicit loop category alias: c for cell_measurement_refln 543s Target id: _atom_sites_cartn_transform.mat_33 543s Target id: geom_torsion 543s Syntax error at position 1410, line 15803 token =, value = 543s Surrounding text: .atom_site_label_1 = m1.label 543s .atom_site_label_2 *= m2.label 543s .atom_site_label_3 = m3.label 543s 543s Syntax error in method for geom_torsion; leaving as is 543s ("", 'SyntaxError()') 543s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 543s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 543s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 543s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 543s tok = call_errorfunc(self.errorfunc, errtoken, self) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 543s r = errorfunc(token) 543s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 543s raise SyntaxError 543s None 543s Target id: _cell.reciprocal_vector_c 543s Found explicit loop category alias: c for cell 543s Target id: _atom_type.radius_contact 543s Target id: _refln.b_calc 543s Target id: _atom_sites_cartn_transform.mat_31 543s Target id: _refln.f_squared_meas_su 543s Target id: _atom_sites_cartn_transform.mat_21 543s Target id: _atom_type.key 543s Target id: _refine_diff.density_rms 543s Target id: _atom_type.number_in_cell 543s Found explicit loop category alias: t for atom_type 543s Target id: _cell.vector_a 543s Target id: _exptl_crystal_face.hkl 543s Found explicit loop category alias: f for exptl_crystal_face 543s Target id: _refine_diff.density_min 543s Target id: _geom_hbond.distance_da 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.b_meas 543s Target id: _refln.sin_theta_over_lambda 543s Found explicit loop category alias: r for refln 543s Target id: _atom_site_aniso.matrix_u 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _space_group_symop.rt 543s Target id: _refln.f_complex 543s Found explicit loop category alias: r for refln 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type_scat 543s Target id: _refln.f_meas_su 543s Target id: _reflns.limit_max 543s Found explicit loop category alias: t for reflns 543s Target id: _refln.hkl 543s Found explicit loop category alias: r for refln 543s Target id: _diffrn_orient_matrix.ubij 543s Found explicit loop category alias: o for diffrn_orient_matrix 543s Target id: _refine_ls.r_factor_all 543s Target id: _refine_diff.density_max 543s Target id: _atom_sites_cartn_transform.mat_13 543s Target id: _atom_type_scat.dispersion_real 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.volume 543s Found explicit loop category alias: c for cell 543s Target id: _atom_site.site_symmetry_multiplicity 543s Found explicit loop category alias: a for atom_site 543s Target id: _diffrn_refln.hkl 543s Found explicit loop category alias: a for diffrn_refln 543s Target id: _cell.reciprocal_length_a 543s Target id: _atom_site.fract_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_sites_cartn_transform.mat_12 543s Target id: _model_site.type_symbol 543s Target id: _cell.atomic_mass 543s Target id: _refln.form_factor_table 543s Found explicit loop category alias: r for refln 543s Target id: geom_contact 543s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 543s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_model_site.symop"][__pi2]!='1_555': 543s continue 543s 543s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 543s 543s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 543s 543s label = ciffile["_model_site.label"][__pi2] 543s 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range3: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 543s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s tran = list( StarList([i,j,k])) 543s bxyz = drel_runtime.drel_add(axyz,tran) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 543s 543s if dradc: 543s continue 543s 543s 543s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 543s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _refln.intensity_calc 543s Target id: geom_angle 543s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 543s dmin = ciffile['_geom.bond_distance_min'] 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d1 = numpy.linalg.norm( v1) 543s 543s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s __loop_range3 = [a for a in __loop_range3 if a > j] 543s for k in __loop_range3: 543s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 543s continue 543s 543s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d2 = numpy.linalg.norm( v2) 543s 543s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 543s continue 543s 543s 543s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 543s 543s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 543s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 543s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _atom_site_aniso.matrix_b 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _cell.convert_uiso_to_uij 543s Found explicit loop category alias: c for cell 543s Target id: _model_site.radius_contact 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Target id: _reflns.limit_min 543s Found explicit loop category alias: t for reflns 543s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 543s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 543s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 543s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 543s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 543s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 543s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 543s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 543s def SymKey (s,ciffile): 543s if s=='.': 543s n = 1 543s 543s else: 543s n = int( s[0]) 543s 543s SymKey = n 543s 543s 543s return SymKey 543s 543s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 543s def SymLat (s,ciffile): 543s if s[0]==' ': 543s v = StarList([5,5,5]) 543s 543s else: 543s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 543s 543s SymLat = numpy.subtract(v,5) 543s 543s 543s return SymLat 543s 543s Set sub_subject to space_group_symop 543s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 543s def SymEquiv (c,x,ciffile): 543s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 543s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 543s 543s 543s return SymEquiv 543s 543s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 543s def Symop (n,t,ciffile): 543s d = drel_runtime.drel_add(t,5) 543s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 543s 543s 543s return Symop 543s 543s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 543s def Closest (v,w,ciffile): 543s d = numpy.subtract(v,w) 543s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 543s 543s Closest = list( [drel_runtime.drel_add(v,t),t]) 543s 543s 543s return Closest 543s 543s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 543s def SeitzFromJones (j,ciffile): 543s joneschrs = "123456xyz/,+- " 543s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 543s 543s axis = 0 543s 543s sign = 1 543s 543s inum = 0 543s 543s for i in range(0,numpy.subtract(len( j),1)+1,1): 543s c = j[i] 543s if c not in joneschrs: 543s print( 'illegal char in symmetry xyz') 543s 543s 543s if c==' ': 543s continue 543s 543s 543s if c==',': 543s axis = drel_runtime.aug_add(axis,1) 543s inum = 0 543s 543s sign = 1 543s 543s 543s elif c=='+': 543s sign = drel_runtime.drel_dot(+1,1) 543s 543s elif c=='-': 543s sign = drel_runtime.drel_dot(-1,1) 543s 543s elif c=='x': 543s s[axis,0] = sign 543s 543s elif c=='y': 543s s[axis,1] = sign 543s 543s elif c=='z': 543s s[axis,2] = sign 543s 543s else: 543s if inum==0: 543s m = int( c) 543s 543s if inum==1 and c!='/': 543s print( 'illegal num in symmetry xyz') 543s 543s 543s if inum==2: 543s n = int( c) 543s if n==5: 543s print( 'illegal translation in symmetry xyz') 543s 543s 543s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 543s 543s sign = 1 543s 543s 543s 543s inum = drel_runtime.aug_add(inum,1) 543s 543s 543s 543s 543s 543s SeitzFromJones = s 543s 543s 543s return SeitzFromJones 543s 543s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 543s def AtomType (s,ciffile): 543s m = len( s) 543s n = 1 543s 543s if m>1 and s[1] not in '0123456789': 543s n = 2 543s 543s 543s if m>2 and s[2] in '+-': 543s n = 3 543s 543s 543s if m>3 and s[3] in '+-': 543s n = 4 543s 543s 543s AtomType = s[0:n] 543s 543s 543s return AtomType 543s 543s _cell.volume: is_value False provide_value False value '635.3' 543s All recursive calls will set allow_defaults to False 543s Recursion watch: call stack: ['_cell.volume'] 543s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 543s Executing function for _cell.volume: 543s Can't import numerical python, this method may not work 543s _________________________ DicEvalTestCase.testDensity __________________________ 543s 543s self = 543s itemname = '_exptl_crystal.density_diffrn' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_exptl_crystal.density_diffrn' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_exptl_crystal.density_diffrn' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_exptl_crystal.density_diffrn' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _exptl_crystal.density_diffrn not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s 543s def testDensity(self): 543s > self.check_value('_exptl_crystal.density_diffrn') 543s 543s TestPyCIFRW.py:1813: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s TestPyCIFRW.py:1798: in check_value 543s result = self.fb[dataname] 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s ciffile = 543s 543s > ??? 543s E UnboundLocalError: cannot access local variable 'numpy' where it is not associated with a value 543s 543s :8: UnboundLocalError 543s ----------------------------- Captured stdout call ----------------------------- 543s CIF_CORE3.0.06 is a DDLm dictionary 543s Import mode All applied to following frames 543s ['_atom_site.cartn_x', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_cell.length_b_su', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_h', '_display_colour.hue', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.site_symmetry_2', '_geom_hbond.atom_site_label_h', '_atom_type.atomic_number', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_23', '_cell.angle_beta_su', '_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_chi', '_geom_angle.atom_site_label_3', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_31', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.b_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_model_site.symop', '_geom_torsion.atom_site_label_3', '_geom_bond.atom_site_label_1', '_cell.angle_gamma', '_reflns.limit_l_min', '_cell.length_c_su', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_geom_hbond.site_symmetry_h', '_diffrn_refln.angle_psi', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_cell.angle_gamma_su', '_space_group.name_h-m_ref', '_atom_site_aniso.u_13', '_reflns.limit_l_max', '_display_colour.red', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_k', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_total', '_diffrn_standard_refln.index_l', '_refln.index_k', '_geom_bond.atom_site_label_2', '_atom_sites_fract_transform.mat_31', '_display_colour.green', '_geom_torsion.site_symmetry_4', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_y_su', '_diffrn_orient_matrix.ub_22', '_atom_type.display_colour', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_33', '_geom_torsion.site_symmetry_3', '_cell.length_b', '_atom_site.fract_x_su', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_atom_site.label_component_2', '_atom_type_scat.cromer_mann_b1', '_atom_sites_fract_transform.mat_21', '_atom_sites_fract_transform.vec_3', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_atom_site.fract_y', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22_su', '_atom_sites_cartn_transform.mat_11', '_geom_angle.site_symmetry_1', '_cell.length_a_su', '_cell_measurement_refln.index_l', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_sites_fract_transform.mat_12', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_33', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_a4', '_exptl_crystal_appearance.hue', '_atom_site.fract_z', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_c', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_phi', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns.limit_k_min', '_atom_type.radius_bond', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22_su', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_23_su', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_max', '_cell.length_c', '_cell_measurement_refln.index_k', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_bg_2', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_site.fract_x', '_atom_site_aniso.b_33', '_atom_site.label_component_3', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_12', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha', '_atom_site.label', '_diffrn_refln.counts_net', '_diffrn_orient_refln.index_h', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_1', '_diffrn_refln.angle_omega', '_geom_hbond.site_symmetry_a', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_matrix.ub_32', '_atom_type.atomic_mass', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_refln.index_h', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_kappa', '_atom_site.fract_z_su', '_atom_sites_fract_transform.vec_1', '_atom_site.cartn_z', '_geom_angle.site_symmetry_3', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_1', '_geom_hbond.atom_site_label_a', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_chi', '_geom_angle.site_symmetry_2', '_exptl_crystal_face.index_h', '_atom_site.cartn_y_su', '_cell_measurement_refln.index_h', '_display_colour.blue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_23', '_cell.length_a', '_diffrn_refln.counts_bg_1', '_diffrn_reflns_transf_matrix.11'] 543s TEMPL_ATTR1.4.08 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 543s COM_VAL1.4.05 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 543s Loopable cats:['diffrn_scale_group', 'model_site', 'geom_bond', 'audit_author', 'geom_hbond', 'atom_type', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'publ_body', 'chemical_conn_atom', 'publ_author', 'atom_type_scat', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'space_group_generator', 'reflns_class', 'diffrn_orient_refln', 'publ_contact_author', 'citation_editor', 'citation_author', 'journal_index', 'geom_torsion', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'valence_param', 'diffrn_refln', 'refine_ls_class', 'chemical_conn_bond', 'citation', 'atom_site', 'cell_measurement_refln', 'refln', 'audit_link', 'geom_contact', 'display_colour', 'geom_angle', 'reflns_scale', 'space_group_wyckoff', 'reflns_shell'] 543s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 543s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B']} 543s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_author': [['_publ_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'reflns_class': [['_reflns_class.code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]} 543s Doing full dictionary initialisation 543s Target id: _atom_sites_cartn_transform.matrix 543s Target id: model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 543s atomlist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 543s 543s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 543s 543s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 543s 543s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 543s 543s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 543s 543s 543s molelist = list() 543s dmin = ciffile['_geom.bond_distance_min'] 543s m = 0 543s n = 0 543s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 543s if m1!=0: 543s continue 543s 543s m = drel_runtime.aug_add(m,1) 543s 543s n = drel_runtime.aug_add(n,1) 543s 543s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 543s 543s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 543s 543s while True: 543s connect = "no" 543s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 543s if m2!=m: 543s continue 543s 543s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 543s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range2: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 543s bxyz,tran = Closest( axyz,a2,ciffile) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 543s 543s if d>dmin and d %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 543s 543s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s Target id: _cell.reciprocal_vector_a 543s Found explicit loop category alias: c for cell 543s Target id: _space_group_symop.r 543s Target id: _atom_sites_cartn_transform.mat_22 543s Target id: _atom_sites_fract_transform.matrix 543s Found explicit loop category alias: a for atom_sites_fract_transform 543s Target id: _cell.reciprocal_angle_gamma 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_calc 543s Target id: atom_type 543s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 543s typelist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 543s if type not in typelist: 543s typelist = drel_runtime.aug_append(typelist,type) 543s 543s 543s 543s for type in copy(typelist): 543s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 543s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 543s 543s 543s 543s Target id: _cell.vector_b 543s Target id: _model_site.cartn_xyz 543s Found explicit loop category alias: m for model_site 543s Target id: _reflns_shell.d_res_limits 543s Found explicit loop category alias: s for reflns_shell 543s Target id: _refln.f_squared_calc 543s Target id: _model_site.adp_matrix_beta 543s Found explicit loop category alias: m for model_site 543s Set sub_subject to atom_site 543s Set sub_subject to space_group_symop 543s Target id: _diffrn_orient_refln.hkl 543s Found explicit loop category alias: a for diffrn_orient_refln 543s Target id: _atom_type_scat.hi_ang_fox_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.vector_c 543s Target id: _atom_type_scat.cromer_mann_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.orthogonal_matrix 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_meas 543s Target id: _space_group_symop.id 543s Target id: _refln.d_spacing 543s Target id: _space_group_symop.seitz_matrix 543s Target id: _cell.reciprocal_vector_b 543s Found explicit loop category alias: c for cell 543s Target id: _geom_hbond.distance_ha 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _diffrn_reflns.limit_max 543s Found explicit loop category alias: t for diffrn_reflns 543s Target id: _cell.reciprocal_angle_beta 543s Found explicit loop category alias: c for cell 543s Target id: _space_group.multiplicity 543s Target id: _geom_hbond.angle_dha 543s Found explicit loop category alias: a for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.phase_calc 543s Target id: _atom_sites_cartn_transform.vector 543s Target id: _atom_site.tensor_beta 543s Found explicit loop category alias: a for atom_site 543s Target id: _geom_contact.distance 543s Found explicit loop category alias: c for geom_contact 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _exptl_crystal.colour 543s Target id: _refln.a_meas 543s Target id: _atom_sites_cartn_transform.mat_11 543s Target id: _space_group.crystal_system 543s Target id: _model_site.fract_xyz 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.f_squared_meas 543s Target id: _model_site.adp_eigen_system 543s Target id: _atom_site.cartn_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_type_scat.dispersion_imag 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.reciprocal_metric_tensor 543s Found explicit loop category alias: c for cell 543s Target id: _cell.reciprocal_length_c 543s Target id: _geom_bond.distance 543s Found explicit loop category alias: b for geom_bond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _atom_sites_cartn_transform.mat_32 543s Target id: _cell.reciprocal_angle_alpha 543s Found explicit loop category alias: c for cell 543s Target id: _exptl_crystal.density_diffrn 543s Target id: _cell.reciprocal_length_b 543s Target id: _diffrn_standard_refln.hkl 543s Found explicit loop category alias: d for diffrn_standard_refln 543s Target id: _atom_site.type_symbol 543s Target id: _cell_measurement_refln.hkl 543s Found explicit loop category alias: c for cell_measurement_refln 543s Target id: _atom_sites_cartn_transform.mat_33 543s Target id: geom_torsion 543s Syntax error at position 1410, line 21857 token =, value = 543s Surrounding text: .atom_site_label_1 = m1.label 543s .atom_site_label_2 *= m2.label 543s .atom_site_label_3 = m3.label 543s 543s Syntax error in method for geom_torsion; leaving as is 543s ("", 'SyntaxError()') 543s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 543s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 543s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 543s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 543s tok = call_errorfunc(self.errorfunc, errtoken, self) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 543s r = errorfunc(token) 543s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 543s raise SyntaxError 543s None 543s Target id: _cell.reciprocal_vector_c 543s Found explicit loop category alias: c for cell 543s Target id: _atom_type.radius_contact 543s Target id: _refln.b_calc 543s Target id: _atom_sites_cartn_transform.mat_31 543s Target id: _refln.f_squared_meas_su 543s Target id: _atom_sites_cartn_transform.mat_21 543s Target id: _atom_type.key 543s Target id: _refine_diff.density_rms 543s Target id: _atom_type.number_in_cell 543s Found explicit loop category alias: t for atom_type 543s Target id: _cell.vector_a 543s Target id: _exptl_crystal_face.hkl 543s Found explicit loop category alias: f for exptl_crystal_face 543s Target id: _refine_diff.density_min 543s Target id: _geom_hbond.distance_da 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.b_meas 543s Target id: _refln.sin_theta_over_lambda 543s Found explicit loop category alias: r for refln 543s Target id: _atom_site_aniso.matrix_u 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _space_group_symop.rt 543s Target id: _refln.f_complex 543s Found explicit loop category alias: r for refln 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type_scat 543s Target id: _refln.f_meas_su 543s Target id: _reflns.limit_max 543s Found explicit loop category alias: t for reflns 543s Target id: _refln.hkl 543s Found explicit loop category alias: r for refln 543s Target id: _diffrn_orient_matrix.ubij 543s Found explicit loop category alias: o for diffrn_orient_matrix 543s Target id: _refine_ls.r_factor_all 543s Target id: _refine_diff.density_max 543s Target id: _atom_sites_cartn_transform.mat_13 543s Target id: _atom_type_scat.dispersion_real 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.volume 543s Found explicit loop category alias: c for cell 543s Target id: _atom_site.site_symmetry_multiplicity 543s Found explicit loop category alias: a for atom_site 543s Target id: _diffrn_refln.hkl 543s Found explicit loop category alias: a for diffrn_refln 543s Target id: _cell.reciprocal_length_a 543s Target id: _atom_site.fract_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_sites_cartn_transform.mat_12 543s Target id: _model_site.type_symbol 543s Target id: _cell.atomic_mass 543s Target id: _refln.form_factor_table 543s Found explicit loop category alias: r for refln 543s Target id: geom_contact 543s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 543s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_model_site.symop"][__pi2]!='1_555': 543s continue 543s 543s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 543s 543s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 543s 543s label = ciffile["_model_site.label"][__pi2] 543s 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range3: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 543s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s tran = list( StarList([i,j,k])) 543s bxyz = drel_runtime.drel_add(axyz,tran) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 543s 543s if dradc: 543s continue 543s 543s 543s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 543s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _refln.intensity_calc 543s Target id: geom_angle 543s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 543s dmin = ciffile['_geom.bond_distance_min'] 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d1 = numpy.linalg.norm( v1) 543s 543s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s __loop_range3 = [a for a in __loop_range3 if a > j] 543s for k in __loop_range3: 543s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 543s continue 543s 543s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d2 = numpy.linalg.norm( v2) 543s 543s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 543s continue 543s 543s 543s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 543s 543s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 543s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 543s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _atom_site_aniso.matrix_b 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _cell.convert_uiso_to_uij 543s Found explicit loop category alias: c for cell 543s Target id: _model_site.radius_contact 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Target id: _reflns.limit_min 543s Found explicit loop category alias: t for reflns 543s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 543s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 543s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 543s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 543s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 543s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 543s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 543s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 543s def SymKey (s,ciffile): 543s if s=='.': 543s n = 1 543s 543s else: 543s n = int( s[0]) 543s 543s SymKey = n 543s 543s 543s return SymKey 543s 543s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 543s def SymLat (s,ciffile): 543s if s[0]==' ': 543s v = StarList([5,5,5]) 543s 543s else: 543s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 543s 543s SymLat = numpy.subtract(v,5) 543s 543s 543s return SymLat 543s 543s Set sub_subject to space_group_symop 543s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 543s def SymEquiv (c,x,ciffile): 543s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 543s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 543s 543s 543s return SymEquiv 543s 543s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 543s def Symop (n,t,ciffile): 543s d = drel_runtime.drel_add(t,5) 543s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 543s 543s 543s return Symop 543s 543s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 543s def Closest (v,w,ciffile): 543s d = numpy.subtract(v,w) 543s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 543s 543s Closest = list( [drel_runtime.drel_add(v,t),t]) 543s 543s 543s return Closest 543s 543s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 543s def SeitzFromJones (j,ciffile): 543s joneschrs = "123456xyz/,+- " 543s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 543s 543s axis = 0 543s 543s sign = 1 543s 543s inum = 0 543s 543s for i in range(0,numpy.subtract(len( j),1)+1,1): 543s c = j[i] 543s if c not in joneschrs: 543s print( 'illegal char in symmetry xyz') 543s 543s 543s if c==' ': 543s continue 543s 543s 543s if c==',': 543s axis = drel_runtime.aug_add(axis,1) 543s inum = 0 543s 543s sign = 1 543s 543s 543s elif c=='+': 543s sign = drel_runtime.drel_dot(+1,1) 543s 543s elif c=='-': 543s sign = drel_runtime.drel_dot(-1,1) 543s 543s elif c=='x': 543s s[axis,0] = sign 543s 543s elif c=='y': 543s s[axis,1] = sign 543s 543s elif c=='z': 543s s[axis,2] = sign 543s 543s else: 543s if inum==0: 543s m = int( c) 543s 543s if inum==1 and c!='/': 543s print( 'illegal num in symmetry xyz') 543s 543s 543s if inum==2: 543s n = int( c) 543s if n==5: 543s print( 'illegal translation in symmetry xyz') 543s 543s 543s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 543s 543s sign = 1 543s 543s 543s 543s inum = drel_runtime.aug_add(inum,1) 543s 543s 543s 543s 543s 543s SeitzFromJones = s 543s 543s 543s return SeitzFromJones 543s 543s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 543s def AtomType (s,ciffile): 543s m = len( s) 543s n = 1 543s 543s if m>1 and s[1] not in '0123456789': 543s n = 2 543s 543s 543s if m>2 and s[2] in '+-': 543s n = 3 543s 543s 543s if m>3 and s[3] in '+-': 543s n = 4 543s 543s 543s AtomType = s[0:n] 543s 543s 543s return AtomType 543s 543s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 543s All recursive calls will set allow_defaults to False 543s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 543s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 543s Executing function for _exptl_crystal.density_diffrn: 543s Can't import numerical python, this method may not work 543s _______________________ DicEvalTestCase.testEigenSystem ________________________ 543s 543s self = 543s itemname = '_model_site.adp_matrix_beta' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_model_site.adp_matrix_beta' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_model_site.adp_matrix_beta' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_model_site.adp_matrix_beta' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _model_site.adp_matrix_beta not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s 543s def testEigenSystem(self): 543s """Test that question marks are seen as missing values""" 543s self.fb.provide_value = True 543s > result = self.fb['_model_site.adp_eigen_system'] 543s 543s TestPyCIFRW.py:1835: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:469: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=True,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s :19: in pyfunc 543s ??? 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s :20: in pyfunc 543s ??? 543s :16: in drel_func 543s ??? 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = , keyvalue = 1 543s cat_id = 'space_group_symop' 543s 543s def GetKeyedSemanticPacket(self,keyvalue,cat_id): 543s """Return a complete packet for category `cat_id` where the 543s category key for the category equals `keyvalue`. This routine 543s will understand any joined loops, so if separate loops in the 543s datafile belong to the 543s same category hierarchy (e.g. `_atom_site` and `_atom_site_aniso`), 543s the returned `StarPacket` object will contain datanames from 543s both categories.""" 543s target_keys = self.dictionary.cat_key_table[cat_id] 543s target_keys = [k[0] for k in target_keys] #one only in each list 543s p = StarPacket() 543s # set case-sensitivity flag 543s lcase = False 543s if self.dictionary[target_keys[0]]['_type.contents'] in ['Code','Tag','Name']: 543s lcase = True 543s for cat_key in target_keys: 543s try: 543s extra_packet = self.GetKeyedPacket(cat_key,keyvalue,no_case=lcase) 543s except KeyError: #missing key 543s try: 543s test_key = self[cat_key] #generate key if possible 543s print('Test key is %s' % repr( test_key )) 543s if test_key is not None and\ 543s not (isinstance(test_key,list) and (None in test_key or len(test_key)==0)): 543s print('Getting packet for key %s' % repr( keyvalue )) 543s extra_packet = self.GetKeyedPacket(cat_key,keyvalue,no_case=lcase) 543s except: #cannot be generated 543s continue 543s except ValueError: #none/more than one, assume none 543s continue 543s #extra_packet = self.dictionary.generate_default_packet(cat_id,cat_key,keyvalue) 543s p.merge_packet(extra_packet) 543s # the following attributes used to calculate missing values 543s for keyname in target_keys: 543s if hasattr(p,keyname): 543s p.key = [keyname] 543s break 543s if not hasattr(p,"key"): 543s > raise ValueError("No key found for %s, packet is %s" % (cat_id,str(p))) 543s E ValueError: No key found for space_group_symop, packet is [] 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:987: ValueError 543s ----------------------------- Captured stdout call ----------------------------- 543s CIF_CORE3.0.06 is a DDLm dictionary 543s Import mode All applied to following frames 543s ['_atom_site.cartn_x', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_cell.length_b_su', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_h', '_display_colour.hue', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.site_symmetry_2', '_geom_hbond.atom_site_label_h', '_atom_type.atomic_number', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_23', '_cell.angle_beta_su', '_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_chi', '_geom_angle.atom_site_label_3', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_31', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.b_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_model_site.symop', '_geom_torsion.atom_site_label_3', '_geom_bond.atom_site_label_1', '_cell.angle_gamma', '_reflns.limit_l_min', '_cell.length_c_su', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_geom_hbond.site_symmetry_h', '_diffrn_refln.angle_psi', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_cell.angle_gamma_su', '_space_group.name_h-m_ref', '_atom_site_aniso.u_13', '_reflns.limit_l_max', '_display_colour.red', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_k', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_total', '_diffrn_standard_refln.index_l', '_refln.index_k', '_geom_bond.atom_site_label_2', '_atom_sites_fract_transform.mat_31', '_display_colour.green', '_geom_torsion.site_symmetry_4', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_y_su', '_diffrn_orient_matrix.ub_22', '_atom_type.display_colour', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_33', '_geom_torsion.site_symmetry_3', '_cell.length_b', '_atom_site.fract_x_su', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_atom_site.label_component_2', '_atom_type_scat.cromer_mann_b1', '_atom_sites_fract_transform.mat_21', '_atom_sites_fract_transform.vec_3', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_atom_site.fract_y', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22_su', '_atom_sites_cartn_transform.mat_11', '_geom_angle.site_symmetry_1', '_cell.length_a_su', '_cell_measurement_refln.index_l', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_sites_fract_transform.mat_12', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_33', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_a4', '_exptl_crystal_appearance.hue', '_atom_site.fract_z', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_c', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_phi', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns.limit_k_min', '_atom_type.radius_bond', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22_su', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_23_su', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_max', '_cell.length_c', '_cell_measurement_refln.index_k', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_bg_2', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_site.fract_x', '_atom_site_aniso.b_33', '_atom_site.label_component_3', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_12', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha', '_atom_site.label', '_diffrn_refln.counts_net', '_diffrn_orient_refln.index_h', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_1', '_diffrn_refln.angle_omega', '_geom_hbond.site_symmetry_a', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_matrix.ub_32', '_atom_type.atomic_mass', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_refln.index_h', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_kappa', '_atom_site.fract_z_su', '_atom_sites_fract_transform.vec_1', '_atom_site.cartn_z', '_geom_angle.site_symmetry_3', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_1', '_geom_hbond.atom_site_label_a', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_chi', '_geom_angle.site_symmetry_2', '_exptl_crystal_face.index_h', '_atom_site.cartn_y_su', '_cell_measurement_refln.index_h', '_display_colour.blue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_23', '_cell.length_a', '_diffrn_refln.counts_bg_1', '_diffrn_reflns_transf_matrix.11'] 543s TEMPL_ATTR1.4.08 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 543s COM_VAL1.4.05 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 543s Loopable cats:['diffrn_scale_group', 'model_site', 'geom_bond', 'audit_author', 'geom_hbond', 'atom_type', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'publ_body', 'chemical_conn_atom', 'publ_author', 'atom_type_scat', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'space_group_generator', 'reflns_class', 'diffrn_orient_refln', 'publ_contact_author', 'citation_editor', 'citation_author', 'journal_index', 'geom_torsion', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'valence_param', 'diffrn_refln', 'refine_ls_class', 'chemical_conn_bond', 'citation', 'atom_site', 'cell_measurement_refln', 'refln', 'audit_link', 'geom_contact', 'display_colour', 'geom_angle', 'reflns_scale', 'space_group_wyckoff', 'reflns_shell'] 543s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 543s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B']} 543s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_author': [['_publ_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'reflns_class': [['_reflns_class.code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]} 543s Doing full dictionary initialisation 543s Target id: _atom_sites_cartn_transform.matrix 543s Target id: model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 543s atomlist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 543s 543s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 543s 543s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 543s 543s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 543s 543s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 543s 543s 543s molelist = list() 543s dmin = ciffile['_geom.bond_distance_min'] 543s m = 0 543s n = 0 543s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 543s if m1!=0: 543s continue 543s 543s m = drel_runtime.aug_add(m,1) 543s 543s n = drel_runtime.aug_add(n,1) 543s 543s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 543s 543s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 543s 543s while True: 543s connect = "no" 543s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 543s if m2!=m: 543s continue 543s 543s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 543s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range2: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 543s bxyz,tran = Closest( axyz,a2,ciffile) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 543s 543s if d>dmin and d %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 543s 543s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s Target id: _cell.reciprocal_vector_a 543s Found explicit loop category alias: c for cell 543s Target id: _space_group_symop.r 543s Target id: _atom_sites_cartn_transform.mat_22 543s Target id: _atom_sites_fract_transform.matrix 543s Found explicit loop category alias: a for atom_sites_fract_transform 543s Target id: _cell.reciprocal_angle_gamma 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_calc 543s Target id: atom_type 543s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 543s typelist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 543s if type not in typelist: 543s typelist = drel_runtime.aug_append(typelist,type) 543s 543s 543s 543s for type in copy(typelist): 543s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 543s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 543s 543s 543s 543s Target id: _cell.vector_b 543s Target id: _model_site.cartn_xyz 543s Found explicit loop category alias: m for model_site 543s Target id: _reflns_shell.d_res_limits 543s Found explicit loop category alias: s for reflns_shell 543s Target id: _refln.f_squared_calc 543s Target id: _model_site.adp_matrix_beta 543s Found explicit loop category alias: m for model_site 543s Set sub_subject to atom_site 543s Set sub_subject to space_group_symop 543s Target id: _diffrn_orient_refln.hkl 543s Found explicit loop category alias: a for diffrn_orient_refln 543s Target id: _atom_type_scat.hi_ang_fox_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.vector_c 543s Target id: _atom_type_scat.cromer_mann_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.orthogonal_matrix 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_meas 543s Target id: _space_group_symop.id 543s Target id: _refln.d_spacing 543s Target id: _space_group_symop.seitz_matrix 543s Target id: _cell.reciprocal_vector_b 543s Found explicit loop category alias: c for cell 543s Target id: _geom_hbond.distance_ha 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _diffrn_reflns.limit_max 543s Found explicit loop category alias: t for diffrn_reflns 543s Target id: _cell.reciprocal_angle_beta 543s Found explicit loop category alias: c for cell 543s Target id: _space_group.multiplicity 543s Target id: _geom_hbond.angle_dha 543s Found explicit loop category alias: a for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.phase_calc 543s Target id: _atom_sites_cartn_transform.vector 543s Target id: _atom_site.tensor_beta 543s Found explicit loop category alias: a for atom_site 543s Target id: _geom_contact.distance 543s Found explicit loop category alias: c for geom_contact 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _exptl_crystal.colour 543s Target id: _refln.a_meas 543s Target id: _atom_sites_cartn_transform.mat_11 543s Target id: _space_group.crystal_system 543s Target id: _model_site.fract_xyz 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.f_squared_meas 543s Target id: _model_site.adp_eigen_system 543s Target id: _atom_site.cartn_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_type_scat.dispersion_imag 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.reciprocal_metric_tensor 543s Found explicit loop category alias: c for cell 543s Target id: _cell.reciprocal_length_c 543s Target id: _geom_bond.distance 543s Found explicit loop category alias: b for geom_bond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _atom_sites_cartn_transform.mat_32 543s Target id: _cell.reciprocal_angle_alpha 543s Found explicit loop category alias: c for cell 543s Target id: _exptl_crystal.density_diffrn 543s Target id: _cell.reciprocal_length_b 543s Target id: _diffrn_standard_refln.hkl 543s Found explicit loop category alias: d for diffrn_standard_refln 543s Target id: _atom_site.type_symbol 543s Target id: _cell_measurement_refln.hkl 543s Found explicit loop category alias: c for cell_measurement_refln 543s Target id: _atom_sites_cartn_transform.mat_33 543s Target id: geom_torsion 543s Syntax error at position 1410, line 27911 token =, value = 543s Surrounding text: .atom_site_label_1 = m1.label 543s .atom_site_label_2 *= m2.label 543s .atom_site_label_3 = m3.label 543s 543s Syntax error in method for geom_torsion; leaving as is 543s ("", 'SyntaxError()') 543s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 543s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 543s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 543s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 543s tok = call_errorfunc(self.errorfunc, errtoken, self) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 543s r = errorfunc(token) 543s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 543s raise SyntaxError 543s None 543s Target id: _cell.reciprocal_vector_c 543s Found explicit loop category alias: c for cell 543s Target id: _atom_type.radius_contact 543s Target id: _refln.b_calc 543s Target id: _atom_sites_cartn_transform.mat_31 543s Target id: _refln.f_squared_meas_su 543s Target id: _atom_sites_cartn_transform.mat_21 543s Target id: _atom_type.key 543s Target id: _refine_diff.density_rms 543s Target id: _atom_type.number_in_cell 543s Found explicit loop category alias: t for atom_type 543s Target id: _cell.vector_a 543s Target id: _exptl_crystal_face.hkl 543s Found explicit loop category alias: f for exptl_crystal_face 543s Target id: _refine_diff.density_min 543s Target id: _geom_hbond.distance_da 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.b_meas 543s Target id: _refln.sin_theta_over_lambda 543s Found explicit loop category alias: r for refln 543s Target id: _atom_site_aniso.matrix_u 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _space_group_symop.rt 543s Target id: _refln.f_complex 543s Found explicit loop category alias: r for refln 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type_scat 543s Target id: _refln.f_meas_su 543s Target id: _reflns.limit_max 543s Found explicit loop category alias: t for reflns 543s Target id: _refln.hkl 543s Found explicit loop category alias: r for refln 543s Target id: _diffrn_orient_matrix.ubij 543s Found explicit loop category alias: o for diffrn_orient_matrix 543s Target id: _refine_ls.r_factor_all 543s Target id: _refine_diff.density_max 543s Target id: _atom_sites_cartn_transform.mat_13 543s Target id: _atom_type_scat.dispersion_real 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.volume 543s Found explicit loop category alias: c for cell 543s Target id: _atom_site.site_symmetry_multiplicity 543s Found explicit loop category alias: a for atom_site 543s Target id: _diffrn_refln.hkl 543s Found explicit loop category alias: a for diffrn_refln 543s Target id: _cell.reciprocal_length_a 543s Target id: _atom_site.fract_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_sites_cartn_transform.mat_12 543s Target id: _model_site.type_symbol 543s Target id: _cell.atomic_mass 543s Target id: _refln.form_factor_table 543s Found explicit loop category alias: r for refln 543s Target id: geom_contact 543s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 543s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_model_site.symop"][__pi2]!='1_555': 543s continue 543s 543s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 543s 543s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 543s 543s label = ciffile["_model_site.label"][__pi2] 543s 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range3: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 543s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s tran = list( StarList([i,j,k])) 543s bxyz = drel_runtime.drel_add(axyz,tran) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 543s 543s if dradc: 543s continue 543s 543s 543s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 543s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _refln.intensity_calc 543s Target id: geom_angle 543s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 543s dmin = ciffile['_geom.bond_distance_min'] 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d1 = numpy.linalg.norm( v1) 543s 543s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s __loop_range3 = [a for a in __loop_range3 if a > j] 543s for k in __loop_range3: 543s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 543s continue 543s 543s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d2 = numpy.linalg.norm( v2) 543s 543s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 543s continue 543s 543s 543s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 543s 543s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 543s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 543s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _atom_site_aniso.matrix_b 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _cell.convert_uiso_to_uij 543s Found explicit loop category alias: c for cell 543s Target id: _model_site.radius_contact 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Target id: _reflns.limit_min 543s Found explicit loop category alias: t for reflns 543s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 543s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 543s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 543s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 543s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 543s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 543s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 543s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 543s def SymKey (s,ciffile): 543s if s=='.': 543s n = 1 543s 543s else: 543s n = int( s[0]) 543s 543s SymKey = n 543s 543s 543s return SymKey 543s 543s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 543s def SymLat (s,ciffile): 543s if s[0]==' ': 543s v = StarList([5,5,5]) 543s 543s else: 543s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 543s 543s SymLat = numpy.subtract(v,5) 543s 543s 543s return SymLat 543s 543s Set sub_subject to space_group_symop 543s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 543s def SymEquiv (c,x,ciffile): 543s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 543s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 543s 543s 543s return SymEquiv 543s 543s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 543s def Symop (n,t,ciffile): 543s d = drel_runtime.drel_add(t,5) 543s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 543s 543s 543s return Symop 543s 543s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 543s def Closest (v,w,ciffile): 543s d = numpy.subtract(v,w) 543s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 543s 543s Closest = list( [drel_runtime.drel_add(v,t),t]) 543s 543s 543s return Closest 543s 543s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 543s def SeitzFromJones (j,ciffile): 543s joneschrs = "123456xyz/,+- " 543s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 543s 543s axis = 0 543s 543s sign = 1 543s 543s inum = 0 543s 543s for i in range(0,numpy.subtract(len( j),1)+1,1): 543s c = j[i] 543s if c not in joneschrs: 543s print( 'illegal char in symmetry xyz') 543s 543s 543s if c==' ': 543s continue 543s 543s 543s if c==',': 543s axis = drel_runtime.aug_add(axis,1) 543s inum = 0 543s 543s sign = 1 543s 543s 543s elif c=='+': 543s sign = drel_runtime.drel_dot(+1,1) 543s 543s elif c=='-': 543s sign = drel_runtime.drel_dot(-1,1) 543s 543s elif c=='x': 543s s[axis,0] = sign 543s 543s elif c=='y': 543s s[axis,1] = sign 543s 543s elif c=='z': 543s s[axis,2] = sign 543s 543s else: 543s if inum==0: 543s m = int( c) 543s 543s if inum==1 and c!='/': 543s print( 'illegal num in symmetry xyz') 543s 543s 543s if inum==2: 543s n = int( c) 543s if n==5: 543s print( 'illegal translation in symmetry xyz') 543s 543s 543s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 543s 543s sign = 1 543s 543s 543s 543s inum = drel_runtime.aug_add(inum,1) 543s 543s 543s 543s 543s 543s SeitzFromJones = s 543s 543s 543s return SeitzFromJones 543s 543s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 543s def AtomType (s,ciffile): 543s m = len( s) 543s n = 1 543s 543s if m>1 and s[1] not in '0123456789': 543s n = 2 543s 543s 543s if m>2 and s[2] in '+-': 543s n = 3 543s 543s 543s if m>3 and s[3] in '+-': 543s n = 4 543s 543s 543s AtomType = s[0:n] 543s 543s 543s return AtomType 543s 543s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 543s All recursive calls will set allow_defaults to False 543s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 543s Aliases for _model_site.adp_eigen_system: [] 543s Executing function for _model_site.adp_eigen_system: 543s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 543s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 543s Executing function for _model_site.adp_matrix_beta: 543s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 543s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 543s Function passed variables 'o1' '1_555' 543s Can't import numerical python, this method may not work 543s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 543s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 543s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 543s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 543s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 543s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 543s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 543s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 543s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 543s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 543s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 543s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 543s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 543s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 543s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 543s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 543s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 543s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 543s Executing function for _space_group_symop.id: 543s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 543s Function passed variables 0 543s Can't import numerical python, this method may not work 543s ______________________ DicEvalTestCase.testFullCalcAlias _______________________ 543s 543s self = 543s itemname = '_refln.F_calc' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_refln.f_calc' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = , key = '_refln.F_calc' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_refln.F_calc' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _refln.F_calc not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s itemname = '_refln.f_complex' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_refln.f_complex' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_refln.f_complex' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_refln.f_complex' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _refln.f_complex not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s itemname = '_refln.form_factor_table' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_refln.form_factor_table' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_refln.form_factor_table' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_refln.form_factor_table' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _refln.form_factor_table not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s itemname = '_refln.sin_theta_over_lambda' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_refln.sin_theta_over_lambda' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_refln.sin_theta_over_lambda' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_refln.sin_theta_over_lambda' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _refln.sin_theta_over_lambda not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s itemname = '_cell.reciprocal_metric_tensor' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_cell.reciprocal_metric_tensor' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_cell.reciprocal_metric_tensor' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_cell.reciprocal_metric_tensor' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _cell.reciprocal_metric_tensor not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s 543s def testFullCalcAlias(self): 543s """Test that a calculation is performed if dependent datanames 543s have aliased values""" 543s del self.fb_old['_relfn.F_calc'] 543s > result = self.fb_old['_refln.F_calc'] 543s 543s TestPyCIFRW.py:1830: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s :17: in pyfunc 543s ??? 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s :49: in pyfunc 543s ??? 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s :47: in pyfunc 543s ??? 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s :20: in pyfunc 543s ??? 543s :16: in drel_func 543s ??? 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s ciffile = 543s 543s > ??? 543s E NameError: name 'drel_runtime' is not defined 543s 543s :8: NameError 543s ----------------------------- Captured stdout call ----------------------------- 543s CIF_CORE3.0.06 is a DDLm dictionary 543s Import mode All applied to following frames 543s ['_atom_site.cartn_x', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_cell.length_b_su', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_h', '_display_colour.hue', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.site_symmetry_2', '_geom_hbond.atom_site_label_h', '_atom_type.atomic_number', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_23', '_cell.angle_beta_su', '_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_chi', '_geom_angle.atom_site_label_3', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_31', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.b_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_model_site.symop', '_geom_torsion.atom_site_label_3', '_geom_bond.atom_site_label_1', '_cell.angle_gamma', '_reflns.limit_l_min', '_cell.length_c_su', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_geom_hbond.site_symmetry_h', '_diffrn_refln.angle_psi', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_cell.angle_gamma_su', '_space_group.name_h-m_ref', '_atom_site_aniso.u_13', '_reflns.limit_l_max', '_display_colour.red', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_k', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_total', '_diffrn_standard_refln.index_l', '_refln.index_k', '_geom_bond.atom_site_label_2', '_atom_sites_fract_transform.mat_31', '_display_colour.green', '_geom_torsion.site_symmetry_4', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_y_su', '_diffrn_orient_matrix.ub_22', '_atom_type.display_colour', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_33', '_geom_torsion.site_symmetry_3', '_cell.length_b', '_atom_site.fract_x_su', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_atom_site.label_component_2', '_atom_type_scat.cromer_mann_b1', '_atom_sites_fract_transform.mat_21', '_atom_sites_fract_transform.vec_3', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_atom_site.fract_y', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22_su', '_atom_sites_cartn_transform.mat_11', '_geom_angle.site_symmetry_1', '_cell.length_a_su', '_cell_measurement_refln.index_l', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_sites_fract_transform.mat_12', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_33', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_a4', '_exptl_crystal_appearance.hue', '_atom_site.fract_z', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_c', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_phi', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns.limit_k_min', '_atom_type.radius_bond', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22_su', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_23_su', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_max', '_cell.length_c', '_cell_measurement_refln.index_k', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_bg_2', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_site.fract_x', '_atom_site_aniso.b_33', '_atom_site.label_component_3', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_12', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha', '_atom_site.label', '_diffrn_refln.counts_net', '_diffrn_orient_refln.index_h', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_1', '_diffrn_refln.angle_omega', '_geom_hbond.site_symmetry_a', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_matrix.ub_32', '_atom_type.atomic_mass', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_refln.index_h', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_kappa', '_atom_site.fract_z_su', '_atom_sites_fract_transform.vec_1', '_atom_site.cartn_z', '_geom_angle.site_symmetry_3', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_1', '_geom_hbond.atom_site_label_a', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_chi', '_geom_angle.site_symmetry_2', '_exptl_crystal_face.index_h', '_atom_site.cartn_y_su', '_cell_measurement_refln.index_h', '_display_colour.blue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_23', '_cell.length_a', '_diffrn_refln.counts_bg_1', '_diffrn_reflns_transf_matrix.11'] 543s TEMPL_ATTR1.4.08 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 543s COM_VAL1.4.05 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 543s Loopable cats:['diffrn_scale_group', 'model_site', 'geom_bond', 'audit_author', 'geom_hbond', 'atom_type', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'publ_body', 'chemical_conn_atom', 'publ_author', 'atom_type_scat', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'space_group_generator', 'reflns_class', 'diffrn_orient_refln', 'publ_contact_author', 'citation_editor', 'citation_author', 'journal_index', 'geom_torsion', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'valence_param', 'diffrn_refln', 'refine_ls_class', 'chemical_conn_bond', 'citation', 'atom_site', 'cell_measurement_refln', 'refln', 'audit_link', 'geom_contact', 'display_colour', 'geom_angle', 'reflns_scale', 'space_group_wyckoff', 'reflns_shell'] 543s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 543s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B']} 543s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_author': [['_publ_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'reflns_class': [['_reflns_class.code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]} 543s Doing full dictionary initialisation 543s Target id: _atom_sites_cartn_transform.matrix 543s Target id: model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 543s atomlist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 543s 543s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 543s 543s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 543s 543s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 543s 543s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 543s 543s 543s molelist = list() 543s dmin = ciffile['_geom.bond_distance_min'] 543s m = 0 543s n = 0 543s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 543s if m1!=0: 543s continue 543s 543s m = drel_runtime.aug_add(m,1) 543s 543s n = drel_runtime.aug_add(n,1) 543s 543s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 543s 543s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 543s 543s while True: 543s connect = "no" 543s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 543s if m2!=m: 543s continue 543s 543s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 543s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range2: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 543s bxyz,tran = Closest( axyz,a2,ciffile) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 543s 543s if d>dmin and d %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 543s 543s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s Target id: _cell.reciprocal_vector_a 543s Found explicit loop category alias: c for cell 543s Target id: _space_group_symop.r 543s Target id: _atom_sites_cartn_transform.mat_22 543s Target id: _atom_sites_fract_transform.matrix 543s Found explicit loop category alias: a for atom_sites_fract_transform 543s Target id: _cell.reciprocal_angle_gamma 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_calc 543s Target id: atom_type 543s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 543s typelist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 543s if type not in typelist: 543s typelist = drel_runtime.aug_append(typelist,type) 543s 543s 543s 543s for type in copy(typelist): 543s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 543s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 543s 543s 543s 543s Target id: _cell.vector_b 543s Target id: _model_site.cartn_xyz 543s Found explicit loop category alias: m for model_site 543s Target id: _reflns_shell.d_res_limits 543s Found explicit loop category alias: s for reflns_shell 543s Target id: _refln.f_squared_calc 543s Target id: _model_site.adp_matrix_beta 543s Found explicit loop category alias: m for model_site 543s Set sub_subject to atom_site 543s Set sub_subject to space_group_symop 543s Target id: _diffrn_orient_refln.hkl 543s Found explicit loop category alias: a for diffrn_orient_refln 543s Target id: _atom_type_scat.hi_ang_fox_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.vector_c 543s Target id: _atom_type_scat.cromer_mann_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.orthogonal_matrix 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_meas 543s Target id: _space_group_symop.id 543s Target id: _refln.d_spacing 543s Target id: _space_group_symop.seitz_matrix 543s Target id: _cell.reciprocal_vector_b 543s Found explicit loop category alias: c for cell 543s Target id: _geom_hbond.distance_ha 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _diffrn_reflns.limit_max 543s Found explicit loop category alias: t for diffrn_reflns 543s Target id: _cell.reciprocal_angle_beta 543s Found explicit loop category alias: c for cell 543s Target id: _space_group.multiplicity 543s Target id: _geom_hbond.angle_dha 543s Found explicit loop category alias: a for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.phase_calc 543s Target id: _atom_sites_cartn_transform.vector 543s Target id: _atom_site.tensor_beta 543s Found explicit loop category alias: a for atom_site 543s Target id: _geom_contact.distance 543s Found explicit loop category alias: c for geom_contact 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _exptl_crystal.colour 543s Target id: _refln.a_meas 543s Target id: _atom_sites_cartn_transform.mat_11 543s Target id: _space_group.crystal_system 543s Target id: _model_site.fract_xyz 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.f_squared_meas 543s Target id: _model_site.adp_eigen_system 543s Target id: _atom_site.cartn_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_type_scat.dispersion_imag 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.reciprocal_metric_tensor 543s Found explicit loop category alias: c for cell 543s Target id: _cell.reciprocal_length_c 543s Target id: _geom_bond.distance 543s Found explicit loop category alias: b for geom_bond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _atom_sites_cartn_transform.mat_32 543s Target id: _cell.reciprocal_angle_alpha 543s Found explicit loop category alias: c for cell 543s Target id: _exptl_crystal.density_diffrn 543s Target id: _cell.reciprocal_length_b 543s Target id: _diffrn_standard_refln.hkl 543s Found explicit loop category alias: d for diffrn_standard_refln 543s Target id: _atom_site.type_symbol 543s Target id: _cell_measurement_refln.hkl 543s Found explicit loop category alias: c for cell_measurement_refln 543s Target id: _atom_sites_cartn_transform.mat_33 543s Target id: geom_torsion 543s Syntax error at position 1410, line 40019 token =, value = 543s Surrounding text: .atom_site_label_1 = m1.label 543s .atom_site_label_2 *= m2.label 543s .atom_site_label_3 = m3.label 543s 543s Syntax error in method for geom_torsion; leaving as is 543s ("", 'SyntaxError()') 543s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 543s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 543s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 543s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 543s tok = call_errorfunc(self.errorfunc, errtoken, self) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 543s r = errorfunc(token) 543s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 543s raise SyntaxError 543s None 543s Target id: _cell.reciprocal_vector_c 543s Found explicit loop category alias: c for cell 543s Target id: _atom_type.radius_contact 543s Target id: _refln.b_calc 543s Target id: _atom_sites_cartn_transform.mat_31 543s Target id: _refln.f_squared_meas_su 543s Target id: _atom_sites_cartn_transform.mat_21 543s Target id: _atom_type.key 543s Target id: _refine_diff.density_rms 543s Target id: _atom_type.number_in_cell 543s Found explicit loop category alias: t for atom_type 543s Target id: _cell.vector_a 543s Target id: _exptl_crystal_face.hkl 543s Found explicit loop category alias: f for exptl_crystal_face 543s Target id: _refine_diff.density_min 543s Target id: _geom_hbond.distance_da 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.b_meas 543s Target id: _refln.sin_theta_over_lambda 543s Found explicit loop category alias: r for refln 543s Target id: _atom_site_aniso.matrix_u 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _space_group_symop.rt 543s Target id: _refln.f_complex 543s Found explicit loop category alias: r for refln 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type_scat 543s Target id: _refln.f_meas_su 543s Target id: _reflns.limit_max 543s Found explicit loop category alias: t for reflns 543s Target id: _refln.hkl 543s Found explicit loop category alias: r for refln 543s Target id: _diffrn_orient_matrix.ubij 543s Found explicit loop category alias: o for diffrn_orient_matrix 543s Target id: _refine_ls.r_factor_all 543s Target id: _refine_diff.density_max 543s Target id: _atom_sites_cartn_transform.mat_13 543s Target id: _atom_type_scat.dispersion_real 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.volume 543s Found explicit loop category alias: c for cell 543s Target id: _atom_site.site_symmetry_multiplicity 543s Found explicit loop category alias: a for atom_site 543s Target id: _diffrn_refln.hkl 543s Found explicit loop category alias: a for diffrn_refln 543s Target id: _cell.reciprocal_length_a 543s Target id: _atom_site.fract_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_sites_cartn_transform.mat_12 543s Target id: _model_site.type_symbol 543s Target id: _cell.atomic_mass 543s Target id: _refln.form_factor_table 543s Found explicit loop category alias: r for refln 543s Target id: geom_contact 543s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 543s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_model_site.symop"][__pi2]!='1_555': 543s continue 543s 543s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 543s 543s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 543s 543s label = ciffile["_model_site.label"][__pi2] 543s 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range3: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 543s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s tran = list( StarList([i,j,k])) 543s bxyz = drel_runtime.drel_add(axyz,tran) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 543s 543s if dradc: 543s continue 543s 543s 543s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 543s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _refln.intensity_calc 543s Target id: geom_angle 543s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 543s dmin = ciffile['_geom.bond_distance_min'] 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d1 = numpy.linalg.norm( v1) 543s 543s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s __loop_range3 = [a for a in __loop_range3 if a > j] 543s for k in __loop_range3: 543s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 543s continue 543s 543s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d2 = numpy.linalg.norm( v2) 543s 543s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 543s continue 543s 543s 543s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 543s 543s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 543s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 543s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _atom_site_aniso.matrix_b 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _cell.convert_uiso_to_uij 543s Found explicit loop category alias: c for cell 543s Target id: _model_site.radius_contact 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Target id: _reflns.limit_min 543s Found explicit loop category alias: t for reflns 543s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 543s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 543s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 543s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 543s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 543s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 543s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 543s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 543s def SymKey (s,ciffile): 543s if s=='.': 543s n = 1 543s 543s else: 543s n = int( s[0]) 543s 543s SymKey = n 543s 543s 543s return SymKey 543s 543s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 543s def SymLat (s,ciffile): 543s if s[0]==' ': 543s v = StarList([5,5,5]) 543s 543s else: 543s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 543s 543s SymLat = numpy.subtract(v,5) 543s 543s 543s return SymLat 543s 543s Set sub_subject to space_group_symop 543s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 543s def SymEquiv (c,x,ciffile): 543s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 543s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 543s 543s 543s return SymEquiv 543s 543s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 543s def Symop (n,t,ciffile): 543s d = drel_runtime.drel_add(t,5) 543s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 543s 543s 543s return Symop 543s 543s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 543s def Closest (v,w,ciffile): 543s d = numpy.subtract(v,w) 543s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 543s 543s Closest = list( [drel_runtime.drel_add(v,t),t]) 543s 543s 543s return Closest 543s 543s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 543s def SeitzFromJones (j,ciffile): 543s joneschrs = "123456xyz/,+- " 543s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 543s 543s axis = 0 543s 543s sign = 1 543s 543s inum = 0 543s 543s for i in range(0,numpy.subtract(len( j),1)+1,1): 543s c = j[i] 543s if c not in joneschrs: 543s print( 'illegal char in symmetry xyz') 543s 543s 543s if c==' ': 543s continue 543s 543s 543s if c==',': 543s axis = drel_runtime.aug_add(axis,1) 543s inum = 0 543s 543s sign = 1 543s 543s 543s elif c=='+': 543s sign = drel_runtime.drel_dot(+1,1) 543s 543s elif c=='-': 543s sign = drel_runtime.drel_dot(-1,1) 543s 543s elif c=='x': 543s s[axis,0] = sign 543s 543s elif c=='y': 543s s[axis,1] = sign 543s 543s elif c=='z': 543s s[axis,2] = sign 543s 543s else: 543s if inum==0: 543s m = int( c) 543s 543s if inum==1 and c!='/': 543s print( 'illegal num in symmetry xyz') 543s 543s 543s if inum==2: 543s n = int( c) 543s if n==5: 543s print( 'illegal translation in symmetry xyz') 543s 543s 543s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 543s 543s sign = 1 543s 543s 543s 543s inum = drel_runtime.aug_add(inum,1) 543s 543s 543s 543s 543s 543s SeitzFromJones = s 543s 543s 543s return SeitzFromJones 543s 543s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 543s def AtomType (s,ciffile): 543s m = len( s) 543s n = 1 543s 543s if m>1 and s[1] not in '0123456789': 543s n = 2 543s 543s 543s if m>2 and s[2] in '+-': 543s n = 3 543s 543s 543s if m>3 and s[3] in '+-': 543s n = 4 543s 543s 543s AtomType = s[0:n] 543s 543s 543s return AtomType 543s 543s All recursive calls will set allow_defaults to False 543s Recursion watch: call stack: ['_refln.F_calc'] 543s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 543s Executing function for _refln.f_calc: 543s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 543s Aliases for _refln.f_complex: [] 543s Executing function for _refln.f_complex: 543s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 543s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 543s Executing function for _refln.hkl: 543s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 543s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 543s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 543s Function passed variables 0 0 3 543s Can't import numerical python, this method may not work 543s Function passed variables 0 1 1 543s Can't import numerical python, this method may not work 543s Function passed variables 1 1 1 543s Can't import numerical python, this method may not work 543s Adding _refln.hkl, found pre-existing names: ['_refln.index_l', '_refln.index_k', '_refln.f_meas', '_refln.index_h'] 543s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 543s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 543s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl']} 543s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 543s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 543s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 543s Executing function for _refln.form_factor_table: 543s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 543s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 543s Executing function for _refln.sin_theta_over_lambda: 543s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 543s Function passed variables [0, 0, 3] 543s Can't import numerical python, this method may not work 543s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 543s Aliases for _cell.reciprocal_metric_tensor: [] 543s Executing function for _cell.reciprocal_metric_tensor: 543s Can't import numerical python, this method may not work 543s ____________________ DicStructureTestCase.testIntegerFilter ____________________ 543s 543s self = 543s itemname = '_diffrn_detector_monolithic.id' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_diffrn_detector_monolithic.id' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_diffrn_detector_monolithic.id' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_diffrn_detector_monolithic.id' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s itemname = '_diffrn_detector.number_of_elements' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_diffrn_detector.number_of_elements' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_diffrn_detector.number_of_elements' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_diffrn_detector.number_of_elements' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s 543s def testIntegerFilter(self): 543s """Test construction of a block that is filtered from another category""" 543s start_data = self.pullbacksetup() 543s > q = start_data['_diffrn_detector_monolithic.id'] 543s 543s TestPyCIFRW.py:1970: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 543s cat_result = self.construct_category(the_category,cifdata,store_value=True) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 543s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s :36: in pyfunc 543s ??? 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s __w0 = 'adscq210-sn457' 543s 543s > ??? 543s E NameError: name 'drel_runtime' is not defined 543s 543s :27: NameError 543s ----------------------------- Captured stdout call ----------------------------- 543s CIF_CORE3.0.06 is a DDLm dictionary 543s Import mode All applied to following frames 543s ['_atom_site.cartn_x', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_cell.length_b_su', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_h', '_display_colour.hue', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.site_symmetry_2', '_geom_hbond.atom_site_label_h', '_atom_type.atomic_number', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_23', '_cell.angle_beta_su', '_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_chi', '_geom_angle.atom_site_label_3', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_31', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.b_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_model_site.symop', '_geom_torsion.atom_site_label_3', '_geom_bond.atom_site_label_1', '_cell.angle_gamma', '_reflns.limit_l_min', '_cell.length_c_su', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_geom_hbond.site_symmetry_h', '_diffrn_refln.angle_psi', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_cell.angle_gamma_su', '_space_group.name_h-m_ref', '_atom_site_aniso.u_13', '_reflns.limit_l_max', '_display_colour.red', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_k', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_total', '_diffrn_standard_refln.index_l', '_refln.index_k', '_geom_bond.atom_site_label_2', '_atom_sites_fract_transform.mat_31', '_display_colour.green', '_geom_torsion.site_symmetry_4', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_y_su', '_diffrn_orient_matrix.ub_22', '_atom_type.display_colour', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_33', '_geom_torsion.site_symmetry_3', '_cell.length_b', '_atom_site.fract_x_su', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_atom_site.label_component_2', '_atom_type_scat.cromer_mann_b1', '_atom_sites_fract_transform.mat_21', '_atom_sites_fract_transform.vec_3', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_atom_site.fract_y', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22_su', '_atom_sites_cartn_transform.mat_11', '_geom_angle.site_symmetry_1', '_cell.length_a_su', '_cell_measurement_refln.index_l', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_sites_fract_transform.mat_12', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_33', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_a4', '_exptl_crystal_appearance.hue', '_atom_site.fract_z', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_c', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_phi', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns.limit_k_min', '_atom_type.radius_bond', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22_su', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_23_su', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_max', '_cell.length_c', '_cell_measurement_refln.index_k', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_bg_2', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_site.fract_x', '_atom_site_aniso.b_33', '_atom_site.label_component_3', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_12', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha', '_atom_site.label', '_diffrn_refln.counts_net', '_diffrn_orient_refln.index_h', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_1', '_diffrn_refln.angle_omega', '_geom_hbond.site_symmetry_a', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_matrix.ub_32', '_atom_type.atomic_mass', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_refln.index_h', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_kappa', '_atom_site.fract_z_su', '_atom_sites_fract_transform.vec_1', '_atom_site.cartn_z', '_geom_angle.site_symmetry_3', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_1', '_geom_hbond.atom_site_label_a', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_chi', '_geom_angle.site_symmetry_2', '_exptl_crystal_face.index_h', '_atom_site.cartn_y_su', '_cell_measurement_refln.index_h', '_display_colour.blue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_23', '_cell.length_a', '_diffrn_refln.counts_bg_1', '_diffrn_reflns_transf_matrix.11'] 543s TEMPL_ATTR1.4.08 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 543s COM_VAL1.4.05 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 543s Loopable cats:['diffrn_scale_group', 'model_site', 'geom_bond', 'audit_author', 'geom_hbond', 'atom_type', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'publ_body', 'chemical_conn_atom', 'publ_author', 'atom_type_scat', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'space_group_generator', 'reflns_class', 'diffrn_orient_refln', 'publ_contact_author', 'citation_editor', 'citation_author', 'journal_index', 'geom_torsion', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'valence_param', 'diffrn_refln', 'refine_ls_class', 'chemical_conn_bond', 'citation', 'atom_site', 'cell_measurement_refln', 'refln', 'audit_link', 'geom_contact', 'display_colour', 'geom_angle', 'reflns_scale', 'space_group_wyckoff', 'reflns_shell'] 543s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 543s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B']} 543s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_author': [['_publ_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'reflns_class': [['_reflns_class.code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]} 543s Doing full dictionary initialisation 543s Target id: _atom_sites_cartn_transform.matrix 543s Target id: model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 543s atomlist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 543s 543s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 543s 543s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 543s 543s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 543s 543s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 543s 543s 543s molelist = list() 543s dmin = ciffile['_geom.bond_distance_min'] 543s m = 0 543s n = 0 543s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 543s if m1!=0: 543s continue 543s 543s m = drel_runtime.aug_add(m,1) 543s 543s n = drel_runtime.aug_add(n,1) 543s 543s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 543s 543s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 543s 543s while True: 543s connect = "no" 543s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 543s if m2!=m: 543s continue 543s 543s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 543s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range2: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 543s bxyz,tran = Closest( axyz,a2,ciffile) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 543s 543s if d>dmin and d %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 543s 543s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s Target id: _cell.reciprocal_vector_a 543s Found explicit loop category alias: c for cell 543s Target id: _space_group_symop.r 543s Target id: _atom_sites_cartn_transform.mat_22 543s Target id: _atom_sites_fract_transform.matrix 543s Found explicit loop category alias: a for atom_sites_fract_transform 543s Target id: _cell.reciprocal_angle_gamma 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_calc 543s Target id: atom_type 543s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 543s typelist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 543s if type not in typelist: 543s typelist = drel_runtime.aug_append(typelist,type) 543s 543s 543s 543s for type in copy(typelist): 543s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 543s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 543s 543s 543s 543s Target id: _cell.vector_b 543s Target id: _model_site.cartn_xyz 543s Found explicit loop category alias: m for model_site 543s Target id: _reflns_shell.d_res_limits 543s Found explicit loop category alias: s for reflns_shell 543s Target id: _refln.f_squared_calc 543s Target id: _model_site.adp_matrix_beta 543s Found explicit loop category alias: m for model_site 543s Set sub_subject to atom_site 543s Set sub_subject to space_group_symop 543s Target id: _diffrn_orient_refln.hkl 543s Found explicit loop category alias: a for diffrn_orient_refln 543s Target id: _atom_type_scat.hi_ang_fox_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.vector_c 543s Target id: _atom_type_scat.cromer_mann_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.orthogonal_matrix 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_meas 543s Target id: _space_group_symop.id 543s Target id: _refln.d_spacing 543s Target id: _space_group_symop.seitz_matrix 543s Target id: _cell.reciprocal_vector_b 543s Found explicit loop category alias: c for cell 543s Target id: _geom_hbond.distance_ha 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _diffrn_reflns.limit_max 543s Found explicit loop category alias: t for diffrn_reflns 543s Target id: _cell.reciprocal_angle_beta 543s Found explicit loop category alias: c for cell 543s Target id: _space_group.multiplicity 543s Target id: _geom_hbond.angle_dha 543s Found explicit loop category alias: a for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.phase_calc 543s Target id: _atom_sites_cartn_transform.vector 543s Target id: _atom_site.tensor_beta 543s Found explicit loop category alias: a for atom_site 543s Target id: _geom_contact.distance 543s Found explicit loop category alias: c for geom_contact 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _exptl_crystal.colour 543s Target id: _refln.a_meas 543s Target id: _atom_sites_cartn_transform.mat_11 543s Target id: _space_group.crystal_system 543s Target id: _model_site.fract_xyz 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.f_squared_meas 543s Target id: _model_site.adp_eigen_system 543s Target id: _atom_site.cartn_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_type_scat.dispersion_imag 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.reciprocal_metric_tensor 543s Found explicit loop category alias: c for cell 543s Target id: _cell.reciprocal_length_c 543s Target id: _geom_bond.distance 543s Found explicit loop category alias: b for geom_bond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _atom_sites_cartn_transform.mat_32 543s Target id: _cell.reciprocal_angle_alpha 543s Found explicit loop category alias: c for cell 543s Target id: _exptl_crystal.density_diffrn 543s Target id: _cell.reciprocal_length_b 543s Target id: _diffrn_standard_refln.hkl 543s Found explicit loop category alias: d for diffrn_standard_refln 543s Target id: _atom_site.type_symbol 543s Target id: _cell_measurement_refln.hkl 543s Found explicit loop category alias: c for cell_measurement_refln 543s Target id: _atom_sites_cartn_transform.mat_33 543s Target id: geom_torsion 543s Syntax error at position 1410, line 94505 token =, value = 543s Surrounding text: .atom_site_label_1 = m1.label 543s .atom_site_label_2 *= m2.label 543s .atom_site_label_3 = m3.label 543s 543s Syntax error in method for geom_torsion; leaving as is 543s ("", 'SyntaxError()') 543s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 543s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 543s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 543s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 543s tok = call_errorfunc(self.errorfunc, errtoken, self) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 543s r = errorfunc(token) 543s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 543s raise SyntaxError 543s None 543s Target id: _cell.reciprocal_vector_c 543s Found explicit loop category alias: c for cell 543s Target id: _atom_type.radius_contact 543s Target id: _refln.b_calc 543s Target id: _atom_sites_cartn_transform.mat_31 543s Target id: _refln.f_squared_meas_su 543s Target id: _atom_sites_cartn_transform.mat_21 543s Target id: _atom_type.key 543s Target id: _refine_diff.density_rms 543s Target id: _atom_type.number_in_cell 543s Found explicit loop category alias: t for atom_type 543s Target id: _cell.vector_a 543s Target id: _exptl_crystal_face.hkl 543s Found explicit loop category alias: f for exptl_crystal_face 543s Target id: _refine_diff.density_min 543s Target id: _geom_hbond.distance_da 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.b_meas 543s Target id: _refln.sin_theta_over_lambda 543s Found explicit loop category alias: r for refln 543s Target id: _atom_site_aniso.matrix_u 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _space_group_symop.rt 543s Target id: _refln.f_complex 543s Found explicit loop category alias: r for refln 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type_scat 543s Target id: _refln.f_meas_su 543s Target id: _reflns.limit_max 543s Found explicit loop category alias: t for reflns 543s Target id: _refln.hkl 543s Found explicit loop category alias: r for refln 543s Target id: _diffrn_orient_matrix.ubij 543s Found explicit loop category alias: o for diffrn_orient_matrix 543s Target id: _refine_ls.r_factor_all 543s Target id: _refine_diff.density_max 543s Target id: _atom_sites_cartn_transform.mat_13 543s Target id: _atom_type_scat.dispersion_real 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.volume 543s Found explicit loop category alias: c for cell 543s Target id: _atom_site.site_symmetry_multiplicity 543s Found explicit loop category alias: a for atom_site 543s Target id: _diffrn_refln.hkl 543s Found explicit loop category alias: a for diffrn_refln 543s Target id: _cell.reciprocal_length_a 543s Target id: _atom_site.fract_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_sites_cartn_transform.mat_12 543s Target id: _model_site.type_symbol 543s Target id: _cell.atomic_mass 543s Target id: _refln.form_factor_table 543s Found explicit loop category alias: r for refln 543s Target id: geom_contact 543s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 543s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_model_site.symop"][__pi2]!='1_555': 543s continue 543s 543s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 543s 543s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 543s 543s label = ciffile["_model_site.label"][__pi2] 543s 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range3: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 543s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s tran = list( StarList([i,j,k])) 543s bxyz = drel_runtime.drel_add(axyz,tran) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 543s 543s if dradc: 543s continue 543s 543s 543s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 543s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _refln.intensity_calc 543s Target id: geom_angle 543s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 543s dmin = ciffile['_geom.bond_distance_min'] 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d1 = numpy.linalg.norm( v1) 543s 543s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s __loop_range3 = [a for a in __loop_range3 if a > j] 543s for k in __loop_range3: 543s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 543s continue 543s 543s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d2 = numpy.linalg.norm( v2) 543s 543s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 543s continue 543s 543s 543s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 543s 543s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 543s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 543s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _atom_site_aniso.matrix_b 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _cell.convert_uiso_to_uij 543s Found explicit loop category alias: c for cell 543s Target id: _model_site.radius_contact 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Target id: _reflns.limit_min 543s Found explicit loop category alias: t for reflns 543s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 543s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 543s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 543s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 543s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 543s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 543s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 543s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 543s def SymKey (s,ciffile): 543s if s=='.': 543s n = 1 543s 543s else: 543s n = int( s[0]) 543s 543s SymKey = n 543s 543s 543s return SymKey 543s 543s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 543s def SymLat (s,ciffile): 543s if s[0]==' ': 543s v = StarList([5,5,5]) 543s 543s else: 543s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 543s 543s SymLat = numpy.subtract(v,5) 543s 543s 543s return SymLat 543s 543s Set sub_subject to space_group_symop 543s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 543s def SymEquiv (c,x,ciffile): 543s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 543s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 543s 543s 543s return SymEquiv 543s 543s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 543s def Symop (n,t,ciffile): 543s d = drel_runtime.drel_add(t,5) 543s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 543s 543s 543s return Symop 543s 543s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 543s def Closest (v,w,ciffile): 543s d = numpy.subtract(v,w) 543s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 543s 543s Closest = list( [drel_runtime.drel_add(v,t),t]) 543s 543s 543s return Closest 543s 543s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 543s def SeitzFromJones (j,ciffile): 543s joneschrs = "123456xyz/,+- " 543s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 543s 543s axis = 0 543s 543s sign = 1 543s 543s inum = 0 543s 543s for i in range(0,numpy.subtract(len( j),1)+1,1): 543s c = j[i] 543s if c not in joneschrs: 543s print( 'illegal char in symmetry xyz') 543s 543s 543s if c==' ': 543s continue 543s 543s 543s if c==',': 543s axis = drel_runtime.aug_add(axis,1) 543s inum = 0 543s 543s sign = 1 543s 543s 543s elif c=='+': 543s sign = drel_runtime.drel_dot(+1,1) 543s 543s elif c=='-': 543s sign = drel_runtime.drel_dot(-1,1) 543s 543s elif c=='x': 543s s[axis,0] = sign 543s 543s elif c=='y': 543s s[axis,1] = sign 543s 543s elif c=='z': 543s s[axis,2] = sign 543s 543s else: 543s if inum==0: 543s m = int( c) 543s 543s if inum==1 and c!='/': 543s print( 'illegal num in symmetry xyz') 543s 543s 543s if inum==2: 543s n = int( c) 543s if n==5: 543s print( 'illegal translation in symmetry xyz') 543s 543s 543s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 543s 543s sign = 1 543s 543s 543s 543s inum = drel_runtime.aug_add(inum,1) 543s 543s 543s 543s 543s 543s SeitzFromJones = s 543s 543s 543s return SeitzFromJones 543s 543s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 543s def AtomType (s,ciffile): 543s m = len( s) 543s n = 1 543s 543s if m>1 and s[1] not in '0123456789': 543s n = 2 543s 543s 543s if m>2 and s[2] in '+-': 543s n = 3 543s 543s 543s if m>3 and s[3] in '+-': 543s n = 4 543s 543s 543s AtomType = s[0:n] 543s 543s 543s return AtomType 543s 543s demo_dic0.1.1 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:['array_structure_list_section', 'diffrn_scan_simple', 'array_element_size', 'diffrn_scan_frame', 'diffrn_radiation', 'full_frame', 'scan_array_data', 'diffrn_scan_frame_monitor', 'diffrn_detector_element', 'array_intensities', 'array_structure', 'diffrn_scan_axis', 'axis', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic_element', 'diffrn_detector_axis', 'diffrn_detector', 'simple_data_axis', 'array_structure_list_axis', 'diffrn_refln', 'diffrn_scan', 'array_data', 'simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_measurement', 'detector_axis', 'goniometer_axis', 'array_structure_list', 'diffrn_measurement_axis', 'diffrn_data_frame', 'diffrn_detector_monolithic', 'diffrn_scan_frame_axis'] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'full_frame': [['_full_frame.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_data': [['_array_data.binary_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'detector_axis': [['_detector_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 543s Doing full dictionary initialisation 543s Target id: _diffrn_data_frame.key 543s Found explicit loop category alias: ddf for diffrn_data_frame 543s Target id: _axis.vector_convention2 543s Target id: _diffrn_scan.number_of_detectors 543s Target id: _diffrn_scan_axis.key 543s Target id: diffrn_scan_frame 543s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 543s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 543s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 543s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 543s 543s 543s 543s Target id: scan_array_data 543s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 543s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 543s 543s 543s 543s Target id: _axis.vector[3] 543s Target id: _simple_array_axis.vector_convention2 543s Found explicit loop category alias: saa for simple_array_axis 543s Target id: _axis.vector[2] 543s Target id: _diffrn_scan_simple_frames.id 543s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 543s Target id: _simple_array_axis.offset_convention2 543s Found explicit loop category alias: saa for simple_array_axis 543s Target id: _full_frame.id 543s Target id: _full_frame.frame_id 543s Target id: _diffrn_scan_simple.axis_id 543s Found explicit loop category alias: dss for diffrn_scan_simple 543s Target id: simple_data_axis 543s Set sub_subject to diffrn_scan 543s Set sub_subject to full_frame 543s Set sub_subject to diffrn_scan_simple 543s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 543s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_scan_array_data.scan_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 543s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 543s 543s frame_key = StarList([scan_id,one_frame_id]) 543s 543s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 543s 543s maxprec = 0 543s 543s __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.precedence', '_array_structure_list.axis_set_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list.array_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 543s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 543s precedence = ciffile["_array_structure_list.precedence"][__pi2] 543s 543s maxprec = max( StarList([maxprec,precedence])) 543s 543s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for __pi3 in __loop_range3: 543s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 543s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 543s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 543s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 543s 543s 543s 543s 543s 543s 543s 543s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 543s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 543s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 543s 543s 543s 543s 543s Target id: _diffrn_data_frame.detector_element_key 543s Target id: _diffrn_detector_monolithic_element.key 543s Target id: _diffrn_detector_element.key 543s Target id: _diffrn_scan_frame.key 543s Target id: array_data 543s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 543s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 543s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 543s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 543s 543s 543s 543s 543s Target id: simple_array_axis 543s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 543s seen_sets = list() 543s seen_axes = list() 543s coupled_sets = list() 543s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 543s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 543s 543s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 543s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 543s 543s else: 543s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 543s 543s 543s 543s coupled_axes = list() 543s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 543s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 543s 543s 543s __pyallitems = {'_axis.rotation', '_axis.key', '_axis.vector[2]', '_axis.vector', '_axis.system', '_axis.depends_on', '_axis.vector[1]', '_axis.id', '_axis.vector_convention2', '_axis.vector[3]', '_axis.offset[3]', '_axis.equipment_component', '_axis.rotation_axis', '_axis.type', '_axis.offset_convention2', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset', '_axis.equipment'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_axis.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 543s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 543s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 543s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 543s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 543s 543s 543s 543s 543s Target id: diffrn_scan_simple_frames 543s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 543s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_scan_array_data.scan_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 543s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 543s 543s 543s 543s 543s Target id: _array_structure_list.id 543s Target id: _axis.offset_convention2 543s Target id: _axis.vector[1] 543s Target id: _axis.offset 543s Target id: _axis.key 543s Target id: _axis.vector 543s Target id: _scan_array_data.array_data 543s Found explicit loop category alias: sad for scan_array_data 543s Set sub_subject to diffrn_scan 543s Set sub_subject to diffrn_scan_frame 543s Set sub_subject to full_frame 543s Set sub_subject to array_data 543s Target id: _diffrn_detector.number_of_elements 543s Found explicit loop category alias: dd for diffrn_detector 543s Target id: _full_frame.scan_id 543s Target id: _diffrn_scan.frame_id_start 543s Found explicit loop category alias: ds for diffrn_scan 543s Target id: _diffrn_scan.number_of_scanned_axes 543s Found explicit loop category alias: ds for diffrn_scan 543s Target id: _array_structure_list_axis.id 543s All recursive calls will set allow_defaults to False 543s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 543s Aliases for _diffrn_detector_monolithic.id: [] 543s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 543s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 543s Aliases for _diffrn_detector.number_of_elements: [] 543s Executing function for _diffrn_detector.number_of_elements: 543s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 543s Function passed variables 'adscq210-sn457' 543s Can't import numerical python, this method may not work 543s names in cat = {'_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_slow'} 543s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 543s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 543s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 543s ____________________ DicStructureTestCase.testMultiPullback ____________________ 543s 543s self = 543s itemname = '_full_frame.id' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_full_frame.id' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = , key = '_full_frame.id' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_full_frame.id' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _full_frame.id not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s itemname = '_diffrn_detector_monolithic_element.key' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_diffrn_detector_monolithic_element.key' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_diffrn_detector_monolithic_element.key' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_diffrn_detector_monolithic_element.key' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _diffrn_detector_monolithic_element.key not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s itemname = '_diffrn_detector_monolithic.id' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_diffrn_detector_monolithic.id' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_diffrn_detector_monolithic.id' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_diffrn_detector_monolithic.id' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s itemname = '_diffrn_detector.number_of_elements' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_diffrn_detector.number_of_elements' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_diffrn_detector.number_of_elements' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_diffrn_detector.number_of_elements' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s 543s def testMultiPullback(self): 543s """Test that pullbacks with multiple matches work properly""" 543s start_data = self.pullbacksetup() 543s > q = start_data['_full_frame.id'] 543s 543s TestPyCIFRW.py:1961: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 543s cat_result = self.construct_category(the_category,cifdata,store_value=True) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 543s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 543s cat_result = self.construct_category(the_category,cifdata,store_value=True) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 543s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 543s cat_result = self.construct_category(the_category,cifdata,store_value=True) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 543s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s :36: in pyfunc 543s ??? 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s __w0 = 'adscq210-sn457' 543s 543s > ??? 543s E NameError: name 'drel_runtime' is not defined 543s 543s :27: NameError 543s ----------------------------- Captured stdout call ----------------------------- 543s CIF_CORE3.0.06 is a DDLm dictionary 543s Import mode All applied to following frames 543s ['_atom_site.cartn_x', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_cell.length_b_su', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_h', '_display_colour.hue', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.site_symmetry_2', '_geom_hbond.atom_site_label_h', '_atom_type.atomic_number', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_23', '_cell.angle_beta_su', '_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_chi', '_geom_angle.atom_site_label_3', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_31', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.b_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_model_site.symop', '_geom_torsion.atom_site_label_3', '_geom_bond.atom_site_label_1', '_cell.angle_gamma', '_reflns.limit_l_min', '_cell.length_c_su', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_geom_hbond.site_symmetry_h', '_diffrn_refln.angle_psi', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_cell.angle_gamma_su', '_space_group.name_h-m_ref', '_atom_site_aniso.u_13', '_reflns.limit_l_max', '_display_colour.red', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_k', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_total', '_diffrn_standard_refln.index_l', '_refln.index_k', '_geom_bond.atom_site_label_2', '_atom_sites_fract_transform.mat_31', '_display_colour.green', '_geom_torsion.site_symmetry_4', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_y_su', '_diffrn_orient_matrix.ub_22', '_atom_type.display_colour', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_33', '_geom_torsion.site_symmetry_3', '_cell.length_b', '_atom_site.fract_x_su', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_atom_site.label_component_2', '_atom_type_scat.cromer_mann_b1', '_atom_sites_fract_transform.mat_21', '_atom_sites_fract_transform.vec_3', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_atom_site.fract_y', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22_su', '_atom_sites_cartn_transform.mat_11', '_geom_angle.site_symmetry_1', '_cell.length_a_su', '_cell_measurement_refln.index_l', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_sites_fract_transform.mat_12', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_33', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_a4', '_exptl_crystal_appearance.hue', '_atom_site.fract_z', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_c', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_phi', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns.limit_k_min', '_atom_type.radius_bond', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22_su', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_23_su', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_max', '_cell.length_c', '_cell_measurement_refln.index_k', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_bg_2', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_site.fract_x', '_atom_site_aniso.b_33', '_atom_site.label_component_3', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_12', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha', '_atom_site.label', '_diffrn_refln.counts_net', '_diffrn_orient_refln.index_h', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_1', '_diffrn_refln.angle_omega', '_geom_hbond.site_symmetry_a', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_matrix.ub_32', '_atom_type.atomic_mass', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_refln.index_h', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_kappa', '_atom_site.fract_z_su', '_atom_sites_fract_transform.vec_1', '_atom_site.cartn_z', '_geom_angle.site_symmetry_3', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_1', '_geom_hbond.atom_site_label_a', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_chi', '_geom_angle.site_symmetry_2', '_exptl_crystal_face.index_h', '_atom_site.cartn_y_su', '_cell_measurement_refln.index_h', '_display_colour.blue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_23', '_cell.length_a', '_diffrn_refln.counts_bg_1', '_diffrn_reflns_transf_matrix.11'] 543s TEMPL_ATTR1.4.08 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 543s COM_VAL1.4.05 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 543s Loopable cats:['diffrn_scale_group', 'model_site', 'geom_bond', 'audit_author', 'geom_hbond', 'atom_type', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'publ_body', 'chemical_conn_atom', 'publ_author', 'atom_type_scat', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'space_group_generator', 'reflns_class', 'diffrn_orient_refln', 'publ_contact_author', 'citation_editor', 'citation_author', 'journal_index', 'geom_torsion', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'valence_param', 'diffrn_refln', 'refine_ls_class', 'chemical_conn_bond', 'citation', 'atom_site', 'cell_measurement_refln', 'refln', 'audit_link', 'geom_contact', 'display_colour', 'geom_angle', 'reflns_scale', 'space_group_wyckoff', 'reflns_shell'] 543s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 543s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B']} 543s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_author': [['_publ_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'reflns_class': [['_reflns_class.code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]} 543s Doing full dictionary initialisation 543s Target id: _atom_sites_cartn_transform.matrix 543s Target id: model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 543s atomlist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 543s 543s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 543s 543s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 543s 543s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 543s 543s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 543s 543s 543s molelist = list() 543s dmin = ciffile['_geom.bond_distance_min'] 543s m = 0 543s n = 0 543s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 543s if m1!=0: 543s continue 543s 543s m = drel_runtime.aug_add(m,1) 543s 543s n = drel_runtime.aug_add(n,1) 543s 543s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 543s 543s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 543s 543s while True: 543s connect = "no" 543s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 543s if m2!=m: 543s continue 543s 543s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 543s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range2: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 543s bxyz,tran = Closest( axyz,a2,ciffile) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 543s 543s if d>dmin and d %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 543s 543s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s Target id: _cell.reciprocal_vector_a 543s Found explicit loop category alias: c for cell 543s Target id: _space_group_symop.r 543s Target id: _atom_sites_cartn_transform.mat_22 543s Target id: _atom_sites_fract_transform.matrix 543s Found explicit loop category alias: a for atom_sites_fract_transform 543s Target id: _cell.reciprocal_angle_gamma 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_calc 543s Target id: atom_type 543s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 543s typelist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 543s if type not in typelist: 543s typelist = drel_runtime.aug_append(typelist,type) 543s 543s 543s 543s for type in copy(typelist): 543s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 543s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 543s 543s 543s 543s Target id: _cell.vector_b 543s Target id: _model_site.cartn_xyz 543s Found explicit loop category alias: m for model_site 543s Target id: _reflns_shell.d_res_limits 543s Found explicit loop category alias: s for reflns_shell 543s Target id: _refln.f_squared_calc 543s Target id: _model_site.adp_matrix_beta 543s Found explicit loop category alias: m for model_site 543s Set sub_subject to atom_site 543s Set sub_subject to space_group_symop 543s Target id: _diffrn_orient_refln.hkl 543s Found explicit loop category alias: a for diffrn_orient_refln 543s Target id: _atom_type_scat.hi_ang_fox_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.vector_c 543s Target id: _atom_type_scat.cromer_mann_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.orthogonal_matrix 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_meas 543s Target id: _space_group_symop.id 543s Target id: _refln.d_spacing 543s Target id: _space_group_symop.seitz_matrix 543s Target id: _cell.reciprocal_vector_b 543s Found explicit loop category alias: c for cell 543s Target id: _geom_hbond.distance_ha 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _diffrn_reflns.limit_max 543s Found explicit loop category alias: t for diffrn_reflns 543s Target id: _cell.reciprocal_angle_beta 543s Found explicit loop category alias: c for cell 543s Target id: _space_group.multiplicity 543s Target id: _geom_hbond.angle_dha 543s Found explicit loop category alias: a for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.phase_calc 543s Target id: _atom_sites_cartn_transform.vector 543s Target id: _atom_site.tensor_beta 543s Found explicit loop category alias: a for atom_site 543s Target id: _geom_contact.distance 543s Found explicit loop category alias: c for geom_contact 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _exptl_crystal.colour 543s Target id: _refln.a_meas 543s Target id: _atom_sites_cartn_transform.mat_11 543s Target id: _space_group.crystal_system 543s Target id: _model_site.fract_xyz 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.f_squared_meas 543s Target id: _model_site.adp_eigen_system 543s Target id: _atom_site.cartn_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_type_scat.dispersion_imag 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.reciprocal_metric_tensor 543s Found explicit loop category alias: c for cell 543s Target id: _cell.reciprocal_length_c 543s Target id: _geom_bond.distance 543s Found explicit loop category alias: b for geom_bond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _atom_sites_cartn_transform.mat_32 543s Target id: _cell.reciprocal_angle_alpha 543s Found explicit loop category alias: c for cell 543s Target id: _exptl_crystal.density_diffrn 543s Target id: _cell.reciprocal_length_b 543s Target id: _diffrn_standard_refln.hkl 543s Found explicit loop category alias: d for diffrn_standard_refln 543s Target id: _atom_site.type_symbol 543s Target id: _cell_measurement_refln.hkl 543s Found explicit loop category alias: c for cell_measurement_refln 543s Target id: _atom_sites_cartn_transform.mat_33 543s Target id: geom_torsion 543s Syntax error at position 1410, line 101226 token =, value = 543s Surrounding text: .atom_site_label_1 = m1.label 543s .atom_site_label_2 *= m2.label 543s .atom_site_label_3 = m3.label 543s 543s Syntax error in method for geom_torsion; leaving as is 543s ("", 'SyntaxError()') 543s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 543s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 543s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 543s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 543s tok = call_errorfunc(self.errorfunc, errtoken, self) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 543s r = errorfunc(token) 543s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 543s raise SyntaxError 543s None 543s Target id: _cell.reciprocal_vector_c 543s Found explicit loop category alias: c for cell 543s Target id: _atom_type.radius_contact 543s Target id: _refln.b_calc 543s Target id: _atom_sites_cartn_transform.mat_31 543s Target id: _refln.f_squared_meas_su 543s Target id: _atom_sites_cartn_transform.mat_21 543s Target id: _atom_type.key 543s Target id: _refine_diff.density_rms 543s Target id: _atom_type.number_in_cell 543s Found explicit loop category alias: t for atom_type 543s Target id: _cell.vector_a 543s Target id: _exptl_crystal_face.hkl 543s Found explicit loop category alias: f for exptl_crystal_face 543s Target id: _refine_diff.density_min 543s Target id: _geom_hbond.distance_da 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.b_meas 543s Target id: _refln.sin_theta_over_lambda 543s Found explicit loop category alias: r for refln 543s Target id: _atom_site_aniso.matrix_u 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _space_group_symop.rt 543s Target id: _refln.f_complex 543s Found explicit loop category alias: r for refln 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type_scat 543s Target id: _refln.f_meas_su 543s Target id: _reflns.limit_max 543s Found explicit loop category alias: t for reflns 543s Target id: _refln.hkl 543s Found explicit loop category alias: r for refln 543s Target id: _diffrn_orient_matrix.ubij 543s Found explicit loop category alias: o for diffrn_orient_matrix 543s Target id: _refine_ls.r_factor_all 543s Target id: _refine_diff.density_max 543s Target id: _atom_sites_cartn_transform.mat_13 543s Target id: _atom_type_scat.dispersion_real 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.volume 543s Found explicit loop category alias: c for cell 543s Target id: _atom_site.site_symmetry_multiplicity 543s Found explicit loop category alias: a for atom_site 543s Target id: _diffrn_refln.hkl 543s Found explicit loop category alias: a for diffrn_refln 543s Target id: _cell.reciprocal_length_a 543s Target id: _atom_site.fract_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_sites_cartn_transform.mat_12 543s Target id: _model_site.type_symbol 543s Target id: _cell.atomic_mass 543s Target id: _refln.form_factor_table 543s Found explicit loop category alias: r for refln 543s Target id: geom_contact 543s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 543s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_model_site.symop"][__pi2]!='1_555': 543s continue 543s 543s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 543s 543s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 543s 543s label = ciffile["_model_site.label"][__pi2] 543s 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range3: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 543s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s tran = list( StarList([i,j,k])) 543s bxyz = drel_runtime.drel_add(axyz,tran) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 543s 543s if dradc: 543s continue 543s 543s 543s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 543s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _refln.intensity_calc 543s Target id: geom_angle 543s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 543s dmin = ciffile['_geom.bond_distance_min'] 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d1 = numpy.linalg.norm( v1) 543s 543s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s __loop_range3 = [a for a in __loop_range3 if a > j] 543s for k in __loop_range3: 543s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 543s continue 543s 543s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d2 = numpy.linalg.norm( v2) 543s 543s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 543s continue 543s 543s 543s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 543s 543s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 543s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 543s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _atom_site_aniso.matrix_b 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _cell.convert_uiso_to_uij 543s Found explicit loop category alias: c for cell 543s Target id: _model_site.radius_contact 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Target id: _reflns.limit_min 543s Found explicit loop category alias: t for reflns 543s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 543s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 543s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 543s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 543s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 543s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 543s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 543s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 543s def SymKey (s,ciffile): 543s if s=='.': 543s n = 1 543s 543s else: 543s n = int( s[0]) 543s 543s SymKey = n 543s 543s 543s return SymKey 543s 543s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 543s def SymLat (s,ciffile): 543s if s[0]==' ': 543s v = StarList([5,5,5]) 543s 543s else: 543s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 543s 543s SymLat = numpy.subtract(v,5) 543s 543s 543s return SymLat 543s 543s Set sub_subject to space_group_symop 543s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 543s def SymEquiv (c,x,ciffile): 543s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 543s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 543s 543s 543s return SymEquiv 543s 543s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 543s def Symop (n,t,ciffile): 543s d = drel_runtime.drel_add(t,5) 543s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 543s 543s 543s return Symop 543s 543s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 543s def Closest (v,w,ciffile): 543s d = numpy.subtract(v,w) 543s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 543s 543s Closest = list( [drel_runtime.drel_add(v,t),t]) 543s 543s 543s return Closest 543s 543s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 543s def SeitzFromJones (j,ciffile): 543s joneschrs = "123456xyz/,+- " 543s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 543s 543s axis = 0 543s 543s sign = 1 543s 543s inum = 0 543s 543s for i in range(0,numpy.subtract(len( j),1)+1,1): 543s c = j[i] 543s if c not in joneschrs: 543s print( 'illegal char in symmetry xyz') 543s 543s 543s if c==' ': 543s continue 543s 543s 543s if c==',': 543s axis = drel_runtime.aug_add(axis,1) 543s inum = 0 543s 543s sign = 1 543s 543s 543s elif c=='+': 543s sign = drel_runtime.drel_dot(+1,1) 543s 543s elif c=='-': 543s sign = drel_runtime.drel_dot(-1,1) 543s 543s elif c=='x': 543s s[axis,0] = sign 543s 543s elif c=='y': 543s s[axis,1] = sign 543s 543s elif c=='z': 543s s[axis,2] = sign 543s 543s else: 543s if inum==0: 543s m = int( c) 543s 543s if inum==1 and c!='/': 543s print( 'illegal num in symmetry xyz') 543s 543s 543s if inum==2: 543s n = int( c) 543s if n==5: 543s print( 'illegal translation in symmetry xyz') 543s 543s 543s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 543s 543s sign = 1 543s 543s 543s 543s inum = drel_runtime.aug_add(inum,1) 543s 543s 543s 543s 543s 543s SeitzFromJones = s 543s 543s 543s return SeitzFromJones 543s 543s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 543s def AtomType (s,ciffile): 543s m = len( s) 543s n = 1 543s 543s if m>1 and s[1] not in '0123456789': 543s n = 2 543s 543s 543s if m>2 and s[2] in '+-': 543s n = 3 543s 543s 543s if m>3 and s[3] in '+-': 543s n = 4 543s 543s 543s AtomType = s[0:n] 543s 543s 543s return AtomType 543s 543s demo_dic0.1.1 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:['array_structure_list_section', 'diffrn_scan_simple', 'array_element_size', 'diffrn_scan_frame', 'diffrn_radiation', 'full_frame', 'scan_array_data', 'diffrn_scan_frame_monitor', 'diffrn_detector_element', 'array_intensities', 'array_structure', 'diffrn_scan_axis', 'axis', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic_element', 'diffrn_detector_axis', 'diffrn_detector', 'simple_data_axis', 'array_structure_list_axis', 'diffrn_refln', 'diffrn_scan', 'array_data', 'simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_measurement', 'detector_axis', 'goniometer_axis', 'array_structure_list', 'diffrn_measurement_axis', 'diffrn_data_frame', 'diffrn_detector_monolithic', 'diffrn_scan_frame_axis'] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'full_frame': [['_full_frame.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_data': [['_array_data.binary_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'detector_axis': [['_detector_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 543s Doing full dictionary initialisation 543s Target id: _diffrn_data_frame.key 543s Found explicit loop category alias: ddf for diffrn_data_frame 543s Target id: _axis.vector_convention2 543s Target id: _diffrn_scan.number_of_detectors 543s Target id: _diffrn_scan_axis.key 543s Target id: diffrn_scan_frame 543s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 543s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 543s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 543s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 543s 543s 543s 543s Target id: scan_array_data 543s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 543s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 543s 543s 543s 543s Target id: _axis.vector[3] 543s Target id: _simple_array_axis.vector_convention2 543s Found explicit loop category alias: saa for simple_array_axis 543s Target id: _axis.vector[2] 543s Target id: _diffrn_scan_simple_frames.id 543s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 543s Target id: _simple_array_axis.offset_convention2 543s Found explicit loop category alias: saa for simple_array_axis 543s Target id: _full_frame.id 543s Target id: _full_frame.frame_id 543s Target id: _diffrn_scan_simple.axis_id 543s Found explicit loop category alias: dss for diffrn_scan_simple 543s Target id: simple_data_axis 543s Set sub_subject to diffrn_scan 543s Set sub_subject to full_frame 543s Set sub_subject to diffrn_scan_simple 543s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 543s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_scan_array_data.scan_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 543s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 543s 543s frame_key = StarList([scan_id,one_frame_id]) 543s 543s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 543s 543s maxprec = 0 543s 543s __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.precedence', '_array_structure_list.axis_set_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list.array_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 543s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 543s precedence = ciffile["_array_structure_list.precedence"][__pi2] 543s 543s maxprec = max( StarList([maxprec,precedence])) 543s 543s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for __pi3 in __loop_range3: 543s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 543s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 543s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 543s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 543s 543s 543s 543s 543s 543s 543s 543s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 543s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 543s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 543s 543s 543s 543s 543s Target id: _diffrn_data_frame.detector_element_key 543s Target id: _diffrn_detector_monolithic_element.key 543s Target id: _diffrn_detector_element.key 543s Target id: _diffrn_scan_frame.key 543s Target id: array_data 543s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 543s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 543s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 543s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 543s 543s 543s 543s 543s Target id: simple_array_axis 543s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 543s seen_sets = list() 543s seen_axes = list() 543s coupled_sets = list() 543s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 543s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 543s 543s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 543s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 543s 543s else: 543s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 543s 543s 543s 543s coupled_axes = list() 543s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 543s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 543s 543s 543s __pyallitems = {'_axis.rotation', '_axis.key', '_axis.vector[2]', '_axis.vector', '_axis.system', '_axis.depends_on', '_axis.vector[1]', '_axis.id', '_axis.vector_convention2', '_axis.vector[3]', '_axis.offset[3]', '_axis.equipment_component', '_axis.rotation_axis', '_axis.type', '_axis.offset_convention2', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset', '_axis.equipment'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_axis.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 543s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 543s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 543s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 543s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 543s 543s 543s 543s 543s Target id: diffrn_scan_simple_frames 543s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 543s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_scan_array_data.scan_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 543s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 543s 543s 543s 543s 543s Target id: _array_structure_list.id 543s Target id: _axis.offset_convention2 543s Target id: _axis.vector[1] 543s Target id: _axis.offset 543s Target id: _axis.key 543s Target id: _axis.vector 543s Target id: _scan_array_data.array_data 543s Found explicit loop category alias: sad for scan_array_data 543s Set sub_subject to diffrn_scan 543s Set sub_subject to diffrn_scan_frame 543s Set sub_subject to full_frame 543s Set sub_subject to array_data 543s Target id: _diffrn_detector.number_of_elements 543s Found explicit loop category alias: dd for diffrn_detector 543s Target id: _full_frame.scan_id 543s Target id: _diffrn_scan.frame_id_start 543s Found explicit loop category alias: ds for diffrn_scan 543s Target id: _diffrn_scan.number_of_scanned_axes 543s Found explicit loop category alias: ds for diffrn_scan 543s Target id: _array_structure_list_axis.id 543s All recursive calls will set allow_defaults to False 543s Recursion watch: call stack: ['_full_frame.id'] 543s Aliases for _full_frame.id: [] 543s **Now constructing category full_frame using DDLm attributes** 543s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 543s Aliases for _diffrn_data_frame.detector_element_key: [] 543s Executing function for _diffrn_data_frame.detector_element_key: 543s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 543s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 543s Function passed variables 'element1' 'adscq210-sn457' 543s Can't import numerical python, this method may not work 543s Function passed variables 'element1' 'adscq210-sn457' 543s Can't import numerical python, this method may not work 543s Function passed variables 'element1' 'adscq210-sn457' 543s Can't import numerical python, this method may not work 543s Function passed variables 'element1' 'adscq210-sn457' 543s Can't import numerical python, this method may not work 543s Function passed variables 'element1' 'adscq210-sn457' 543s Can't import numerical python, this method may not work 543s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.detector_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id'] 543s _diffrn_data_frame.detector_id: is_value False provide_value False value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 543s _diffrn_data_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 543s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 543s Set _diffrn_data_frame.detector_element_key to derived value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 543s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 543s Aliases for _diffrn_detector_monolithic_element.key: [] 543s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 543s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 543s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 543s Aliases for _diffrn_detector_monolithic.id: [] 543s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 543s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 543s Aliases for _diffrn_detector.number_of_elements: [] 543s Executing function for _diffrn_detector.number_of_elements: 543s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 543s Function passed variables 'adscq210-sn457' 543s Can't import numerical python, this method may not work 543s names in cat = {'_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_slow'} 543s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 543s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 543s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 543s ______________________ DicStructureTestCase.testPullBack _______________________ 543s 543s self = 543s itemname = '_diffrn_detector_monolithic_element.key' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_diffrn_detector_monolithic_element.key' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_diffrn_detector_monolithic_element.key' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_diffrn_detector_monolithic_element.key' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _diffrn_detector_monolithic_element.key not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s itemname = '_diffrn_detector_monolithic.id' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_diffrn_detector_monolithic.id' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_diffrn_detector_monolithic.id' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_diffrn_detector_monolithic.id' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s itemname = '_diffrn_detector.number_of_elements' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_diffrn_detector.number_of_elements' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_diffrn_detector.number_of_elements' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_diffrn_detector.number_of_elements' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s 543s def testPullBack(self): 543s """Test construction of a category that is pulled back from other categories""" 543s start_data = self.pullbacksetup() 543s > q = start_data['_diffrn_detector_monolithic_element.key'] 543s 543s TestPyCIFRW.py:1952: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 543s cat_result = self.construct_category(the_category,cifdata,store_value=True) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 543s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 543s cat_result = self.construct_category(the_category,cifdata,store_value=True) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 543s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s :36: in pyfunc 543s ??? 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s __w0 = 'adscq210-sn457' 543s 543s > ??? 543s E NameError: name 'drel_runtime' is not defined 543s 543s :27: NameError 543s ----------------------------- Captured stdout call ----------------------------- 543s CIF_CORE3.0.06 is a DDLm dictionary 543s Import mode All applied to following frames 543s ['_atom_site.cartn_x', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_cell.length_b_su', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_h', '_display_colour.hue', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.site_symmetry_2', '_geom_hbond.atom_site_label_h', '_atom_type.atomic_number', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_23', '_cell.angle_beta_su', '_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_chi', '_geom_angle.atom_site_label_3', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_31', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.b_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_model_site.symop', '_geom_torsion.atom_site_label_3', '_geom_bond.atom_site_label_1', '_cell.angle_gamma', '_reflns.limit_l_min', '_cell.length_c_su', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_geom_hbond.site_symmetry_h', '_diffrn_refln.angle_psi', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_cell.angle_gamma_su', '_space_group.name_h-m_ref', '_atom_site_aniso.u_13', '_reflns.limit_l_max', '_display_colour.red', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_k', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_total', '_diffrn_standard_refln.index_l', '_refln.index_k', '_geom_bond.atom_site_label_2', '_atom_sites_fract_transform.mat_31', '_display_colour.green', '_geom_torsion.site_symmetry_4', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_y_su', '_diffrn_orient_matrix.ub_22', '_atom_type.display_colour', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_33', '_geom_torsion.site_symmetry_3', '_cell.length_b', '_atom_site.fract_x_su', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_atom_site.label_component_2', '_atom_type_scat.cromer_mann_b1', '_atom_sites_fract_transform.mat_21', '_atom_sites_fract_transform.vec_3', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_atom_site.fract_y', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22_su', '_atom_sites_cartn_transform.mat_11', '_geom_angle.site_symmetry_1', '_cell.length_a_su', '_cell_measurement_refln.index_l', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_sites_fract_transform.mat_12', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_33', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_a4', '_exptl_crystal_appearance.hue', '_atom_site.fract_z', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_c', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_phi', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns.limit_k_min', '_atom_type.radius_bond', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22_su', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_23_su', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_max', '_cell.length_c', '_cell_measurement_refln.index_k', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_bg_2', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_site.fract_x', '_atom_site_aniso.b_33', '_atom_site.label_component_3', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_12', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha', '_atom_site.label', '_diffrn_refln.counts_net', '_diffrn_orient_refln.index_h', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_1', '_diffrn_refln.angle_omega', '_geom_hbond.site_symmetry_a', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_matrix.ub_32', '_atom_type.atomic_mass', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_refln.index_h', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_kappa', '_atom_site.fract_z_su', '_atom_sites_fract_transform.vec_1', '_atom_site.cartn_z', '_geom_angle.site_symmetry_3', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_1', '_geom_hbond.atom_site_label_a', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_chi', '_geom_angle.site_symmetry_2', '_exptl_crystal_face.index_h', '_atom_site.cartn_y_su', '_cell_measurement_refln.index_h', '_display_colour.blue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_23', '_cell.length_a', '_diffrn_refln.counts_bg_1', '_diffrn_reflns_transf_matrix.11'] 543s TEMPL_ATTR1.4.08 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 543s COM_VAL1.4.05 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 543s Loopable cats:['diffrn_scale_group', 'model_site', 'geom_bond', 'audit_author', 'geom_hbond', 'atom_type', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'publ_body', 'chemical_conn_atom', 'publ_author', 'atom_type_scat', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'space_group_generator', 'reflns_class', 'diffrn_orient_refln', 'publ_contact_author', 'citation_editor', 'citation_author', 'journal_index', 'geom_torsion', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'valence_param', 'diffrn_refln', 'refine_ls_class', 'chemical_conn_bond', 'citation', 'atom_site', 'cell_measurement_refln', 'refln', 'audit_link', 'geom_contact', 'display_colour', 'geom_angle', 'reflns_scale', 'space_group_wyckoff', 'reflns_shell'] 543s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 543s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B']} 543s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_author': [['_publ_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'reflns_class': [['_reflns_class.code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]} 543s Doing full dictionary initialisation 543s Target id: _atom_sites_cartn_transform.matrix 543s Target id: model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 543s atomlist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 543s 543s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 543s 543s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 543s 543s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 543s 543s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 543s 543s 543s molelist = list() 543s dmin = ciffile['_geom.bond_distance_min'] 543s m = 0 543s n = 0 543s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 543s if m1!=0: 543s continue 543s 543s m = drel_runtime.aug_add(m,1) 543s 543s n = drel_runtime.aug_add(n,1) 543s 543s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 543s 543s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 543s 543s while True: 543s connect = "no" 543s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 543s if m2!=m: 543s continue 543s 543s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 543s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range2: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 543s bxyz,tran = Closest( axyz,a2,ciffile) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 543s 543s if d>dmin and d %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 543s 543s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s Target id: _cell.reciprocal_vector_a 543s Found explicit loop category alias: c for cell 543s Target id: _space_group_symop.r 543s Target id: _atom_sites_cartn_transform.mat_22 543s Target id: _atom_sites_fract_transform.matrix 543s Found explicit loop category alias: a for atom_sites_fract_transform 543s Target id: _cell.reciprocal_angle_gamma 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_calc 543s Target id: atom_type 543s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 543s typelist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 543s if type not in typelist: 543s typelist = drel_runtime.aug_append(typelist,type) 543s 543s 543s 543s for type in copy(typelist): 543s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 543s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 543s 543s 543s 543s Target id: _cell.vector_b 543s Target id: _model_site.cartn_xyz 543s Found explicit loop category alias: m for model_site 543s Target id: _reflns_shell.d_res_limits 543s Found explicit loop category alias: s for reflns_shell 543s Target id: _refln.f_squared_calc 543s Target id: _model_site.adp_matrix_beta 543s Found explicit loop category alias: m for model_site 543s Set sub_subject to atom_site 543s Set sub_subject to space_group_symop 543s Target id: _diffrn_orient_refln.hkl 543s Found explicit loop category alias: a for diffrn_orient_refln 543s Target id: _atom_type_scat.hi_ang_fox_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.vector_c 543s Target id: _atom_type_scat.cromer_mann_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.orthogonal_matrix 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_meas 543s Target id: _space_group_symop.id 543s Target id: _refln.d_spacing 543s Target id: _space_group_symop.seitz_matrix 543s Target id: _cell.reciprocal_vector_b 543s Found explicit loop category alias: c for cell 543s Target id: _geom_hbond.distance_ha 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _diffrn_reflns.limit_max 543s Found explicit loop category alias: t for diffrn_reflns 543s Target id: _cell.reciprocal_angle_beta 543s Found explicit loop category alias: c for cell 543s Target id: _space_group.multiplicity 543s Target id: _geom_hbond.angle_dha 543s Found explicit loop category alias: a for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.phase_calc 543s Target id: _atom_sites_cartn_transform.vector 543s Target id: _atom_site.tensor_beta 543s Found explicit loop category alias: a for atom_site 543s Target id: _geom_contact.distance 543s Found explicit loop category alias: c for geom_contact 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _exptl_crystal.colour 543s Target id: _refln.a_meas 543s Target id: _atom_sites_cartn_transform.mat_11 543s Target id: _space_group.crystal_system 543s Target id: _model_site.fract_xyz 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.f_squared_meas 543s Target id: _model_site.adp_eigen_system 543s Target id: _atom_site.cartn_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_type_scat.dispersion_imag 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.reciprocal_metric_tensor 543s Found explicit loop category alias: c for cell 543s Target id: _cell.reciprocal_length_c 543s Target id: _geom_bond.distance 543s Found explicit loop category alias: b for geom_bond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _atom_sites_cartn_transform.mat_32 543s Target id: _cell.reciprocal_angle_alpha 543s Found explicit loop category alias: c for cell 543s Target id: _exptl_crystal.density_diffrn 543s Target id: _cell.reciprocal_length_b 543s Target id: _diffrn_standard_refln.hkl 543s Found explicit loop category alias: d for diffrn_standard_refln 543s Target id: _atom_site.type_symbol 543s Target id: _cell_measurement_refln.hkl 543s Found explicit loop category alias: c for cell_measurement_refln 543s Target id: _atom_sites_cartn_transform.mat_33 543s Target id: geom_torsion 543s Syntax error at position 1410, line 159047 token =, value = 543s Surrounding text: .atom_site_label_1 = m1.label 543s .atom_site_label_2 *= m2.label 543s .atom_site_label_3 = m3.label 543s 543s Syntax error in method for geom_torsion; leaving as is 543s ("", 'SyntaxError()') 543s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 543s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 543s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 543s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 543s tok = call_errorfunc(self.errorfunc, errtoken, self) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 543s r = errorfunc(token) 543s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 543s raise SyntaxError 543s None 543s Target id: _cell.reciprocal_vector_c 543s Found explicit loop category alias: c for cell 543s Target id: _atom_type.radius_contact 543s Target id: _refln.b_calc 543s Target id: _atom_sites_cartn_transform.mat_31 543s Target id: _refln.f_squared_meas_su 543s Target id: _atom_sites_cartn_transform.mat_21 543s Target id: _atom_type.key 543s Target id: _refine_diff.density_rms 543s Target id: _atom_type.number_in_cell 543s Found explicit loop category alias: t for atom_type 543s Target id: _cell.vector_a 543s Target id: _exptl_crystal_face.hkl 543s Found explicit loop category alias: f for exptl_crystal_face 543s Target id: _refine_diff.density_min 543s Target id: _geom_hbond.distance_da 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.b_meas 543s Target id: _refln.sin_theta_over_lambda 543s Found explicit loop category alias: r for refln 543s Target id: _atom_site_aniso.matrix_u 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _space_group_symop.rt 543s Target id: _refln.f_complex 543s Found explicit loop category alias: r for refln 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type_scat 543s Target id: _refln.f_meas_su 543s Target id: _reflns.limit_max 543s Found explicit loop category alias: t for reflns 543s Target id: _refln.hkl 543s Found explicit loop category alias: r for refln 543s Target id: _diffrn_orient_matrix.ubij 543s Found explicit loop category alias: o for diffrn_orient_matrix 543s Target id: _refine_ls.r_factor_all 543s Target id: _refine_diff.density_max 543s Target id: _atom_sites_cartn_transform.mat_13 543s Target id: _atom_type_scat.dispersion_real 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.volume 543s Found explicit loop category alias: c for cell 543s Target id: _atom_site.site_symmetry_multiplicity 543s Found explicit loop category alias: a for atom_site 543s Target id: _diffrn_refln.hkl 543s Found explicit loop category alias: a for diffrn_refln 543s Target id: _cell.reciprocal_length_a 543s Target id: _atom_site.fract_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_sites_cartn_transform.mat_12 543s Target id: _model_site.type_symbol 543s Target id: _cell.atomic_mass 543s Target id: _refln.form_factor_table 543s Found explicit loop category alias: r for refln 543s Target id: geom_contact 543s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 543s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_model_site.symop"][__pi2]!='1_555': 543s continue 543s 543s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 543s 543s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 543s 543s label = ciffile["_model_site.label"][__pi2] 543s 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range3: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 543s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s tran = list( StarList([i,j,k])) 543s bxyz = drel_runtime.drel_add(axyz,tran) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 543s 543s if dradc: 543s continue 543s 543s 543s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 543s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _refln.intensity_calc 543s Target id: geom_angle 543s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 543s dmin = ciffile['_geom.bond_distance_min'] 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d1 = numpy.linalg.norm( v1) 543s 543s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s __loop_range3 = [a for a in __loop_range3 if a > j] 543s for k in __loop_range3: 543s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 543s continue 543s 543s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d2 = numpy.linalg.norm( v2) 543s 543s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 543s continue 543s 543s 543s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 543s 543s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 543s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 543s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _atom_site_aniso.matrix_b 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _cell.convert_uiso_to_uij 543s Found explicit loop category alias: c for cell 543s Target id: _model_site.radius_contact 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Target id: _reflns.limit_min 543s Found explicit loop category alias: t for reflns 543s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 543s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 543s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 543s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 543s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 543s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 543s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 543s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 543s def SymKey (s,ciffile): 543s if s=='.': 543s n = 1 543s 543s else: 543s n = int( s[0]) 543s 543s SymKey = n 543s 543s 543s return SymKey 543s 543s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 543s def SymLat (s,ciffile): 543s if s[0]==' ': 543s v = StarList([5,5,5]) 543s 543s else: 543s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 543s 543s SymLat = numpy.subtract(v,5) 543s 543s 543s return SymLat 543s 543s Set sub_subject to space_group_symop 543s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 543s def SymEquiv (c,x,ciffile): 543s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 543s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 543s 543s 543s return SymEquiv 543s 543s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 543s def Symop (n,t,ciffile): 543s d = drel_runtime.drel_add(t,5) 543s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 543s 543s 543s return Symop 543s 543s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 543s def Closest (v,w,ciffile): 543s d = numpy.subtract(v,w) 543s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 543s 543s Closest = list( [drel_runtime.drel_add(v,t),t]) 543s 543s 543s return Closest 543s 543s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 543s def SeitzFromJones (j,ciffile): 543s joneschrs = "123456xyz/,+- " 543s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 543s 543s axis = 0 543s 543s sign = 1 543s 543s inum = 0 543s 543s for i in range(0,numpy.subtract(len( j),1)+1,1): 543s c = j[i] 543s if c not in joneschrs: 543s print( 'illegal char in symmetry xyz') 543s 543s 543s if c==' ': 543s continue 543s 543s 543s if c==',': 543s axis = drel_runtime.aug_add(axis,1) 543s inum = 0 543s 543s sign = 1 543s 543s 543s elif c=='+': 543s sign = drel_runtime.drel_dot(+1,1) 543s 543s elif c=='-': 543s sign = drel_runtime.drel_dot(-1,1) 543s 543s elif c=='x': 543s s[axis,0] = sign 543s 543s elif c=='y': 543s s[axis,1] = sign 543s 543s elif c=='z': 543s s[axis,2] = sign 543s 543s else: 543s if inum==0: 543s m = int( c) 543s 543s if inum==1 and c!='/': 543s print( 'illegal num in symmetry xyz') 543s 543s 543s if inum==2: 543s n = int( c) 543s if n==5: 543s print( 'illegal translation in symmetry xyz') 543s 543s 543s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 543s 543s sign = 1 543s 543s 543s 543s inum = drel_runtime.aug_add(inum,1) 543s 543s 543s 543s 543s 543s SeitzFromJones = s 543s 543s 543s return SeitzFromJones 543s 543s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 543s def AtomType (s,ciffile): 543s m = len( s) 543s n = 1 543s 543s if m>1 and s[1] not in '0123456789': 543s n = 2 543s 543s 543s if m>2 and s[2] in '+-': 543s n = 3 543s 543s 543s if m>3 and s[3] in '+-': 543s n = 4 543s 543s 543s AtomType = s[0:n] 543s 543s 543s return AtomType 543s 543s demo_dic0.1.1 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:['array_structure_list_section', 'diffrn_scan_simple', 'array_element_size', 'diffrn_scan_frame', 'diffrn_radiation', 'full_frame', 'scan_array_data', 'diffrn_scan_frame_monitor', 'diffrn_detector_element', 'array_intensities', 'array_structure', 'diffrn_scan_axis', 'axis', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic_element', 'diffrn_detector_axis', 'diffrn_detector', 'simple_data_axis', 'array_structure_list_axis', 'diffrn_refln', 'diffrn_scan', 'array_data', 'simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_measurement', 'detector_axis', 'goniometer_axis', 'array_structure_list', 'diffrn_measurement_axis', 'diffrn_data_frame', 'diffrn_detector_monolithic', 'diffrn_scan_frame_axis'] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'full_frame': [['_full_frame.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_data': [['_array_data.binary_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'detector_axis': [['_detector_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 543s Doing full dictionary initialisation 543s Target id: _diffrn_data_frame.key 543s Found explicit loop category alias: ddf for diffrn_data_frame 543s Target id: _axis.vector_convention2 543s Target id: _diffrn_scan.number_of_detectors 543s Target id: _diffrn_scan_axis.key 543s Target id: diffrn_scan_frame 543s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 543s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 543s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 543s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 543s 543s 543s 543s Target id: scan_array_data 543s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 543s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 543s 543s 543s 543s Target id: _axis.vector[3] 543s Target id: _simple_array_axis.vector_convention2 543s Found explicit loop category alias: saa for simple_array_axis 543s Target id: _axis.vector[2] 543s Target id: _diffrn_scan_simple_frames.id 543s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 543s Target id: _simple_array_axis.offset_convention2 543s Found explicit loop category alias: saa for simple_array_axis 543s Target id: _full_frame.id 543s Target id: _full_frame.frame_id 543s Target id: _diffrn_scan_simple.axis_id 543s Found explicit loop category alias: dss for diffrn_scan_simple 543s Target id: simple_data_axis 543s Set sub_subject to diffrn_scan 543s Set sub_subject to full_frame 543s Set sub_subject to diffrn_scan_simple 543s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 543s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_scan_array_data.scan_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 543s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 543s 543s frame_key = StarList([scan_id,one_frame_id]) 543s 543s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 543s 543s maxprec = 0 543s 543s __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.precedence', '_array_structure_list.axis_set_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list.array_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 543s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 543s precedence = ciffile["_array_structure_list.precedence"][__pi2] 543s 543s maxprec = max( StarList([maxprec,precedence])) 543s 543s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for __pi3 in __loop_range3: 543s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 543s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 543s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 543s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 543s 543s 543s 543s 543s 543s 543s 543s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 543s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 543s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 543s 543s 543s 543s 543s Target id: _diffrn_data_frame.detector_element_key 543s Target id: _diffrn_detector_monolithic_element.key 543s Target id: _diffrn_detector_element.key 543s Target id: _diffrn_scan_frame.key 543s Target id: array_data 543s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 543s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 543s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 543s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 543s 543s 543s 543s 543s Target id: simple_array_axis 543s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 543s seen_sets = list() 543s seen_axes = list() 543s coupled_sets = list() 543s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 543s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 543s 543s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 543s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 543s 543s else: 543s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 543s 543s 543s 543s coupled_axes = list() 543s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 543s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 543s 543s 543s __pyallitems = {'_axis.rotation', '_axis.key', '_axis.vector[2]', '_axis.vector', '_axis.system', '_axis.depends_on', '_axis.vector[1]', '_axis.id', '_axis.vector_convention2', '_axis.vector[3]', '_axis.offset[3]', '_axis.equipment_component', '_axis.rotation_axis', '_axis.type', '_axis.offset_convention2', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset', '_axis.equipment'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_axis.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 543s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 543s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 543s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 543s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 543s 543s 543s 543s 543s Target id: diffrn_scan_simple_frames 543s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 543s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_scan_array_data.scan_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 543s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 543s 543s 543s 543s 543s Target id: _array_structure_list.id 543s Target id: _axis.offset_convention2 543s Target id: _axis.vector[1] 543s Target id: _axis.offset 543s Target id: _axis.key 543s Target id: _axis.vector 543s Target id: _scan_array_data.array_data 543s Found explicit loop category alias: sad for scan_array_data 543s Set sub_subject to diffrn_scan 543s Set sub_subject to diffrn_scan_frame 543s Set sub_subject to full_frame 543s Set sub_subject to array_data 543s Target id: _diffrn_detector.number_of_elements 543s Found explicit loop category alias: dd for diffrn_detector 543s Target id: _full_frame.scan_id 543s Target id: _diffrn_scan.frame_id_start 543s Found explicit loop category alias: ds for diffrn_scan 543s Target id: _diffrn_scan.number_of_scanned_axes 543s Found explicit loop category alias: ds for diffrn_scan 543s Target id: _array_structure_list_axis.id 543s All recursive calls will set allow_defaults to False 543s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 543s Aliases for _diffrn_detector_monolithic_element.key: [] 543s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 543s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 543s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 543s Aliases for _diffrn_detector_monolithic.id: [] 543s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 543s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 543s Aliases for _diffrn_detector.number_of_elements: [] 543s Executing function for _diffrn_detector.number_of_elements: 543s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 543s Function passed variables 'adscq210-sn457' 543s Can't import numerical python, this method may not work 543s names in cat = {'_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_slow'} 543s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 543s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 543s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 543s _____________________ DicStructureTestCase.testTextFilter ______________________ 543s 543s self = 543s itemname = '_detector_axis.id' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_detector_axis.id' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_detector_axis.id' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_detector_axis.id' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _detector_axis.id not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s itemname = '_axis.vector_convention2' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s > s,v = self.block[itemname.lower()] 543s E KeyError: '_axis.vector_convention2' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s key = '_axis.vector_convention2' 543s 543s def __getitem__(self,key): 543s if key == "saves": 543s raise StarError("""The saves key is deprecated. Access the save block from 543s the enclosing block collection (e.g. CIF or STAR file object)""") 543s try: 543s > rawitem,is_value = self.GetFullItemValue(key) 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s self = 543s itemname = '_axis.vector_convention2' 543s 543s def GetFullItemValue(self,itemname): 543s """Return the value associated with `itemname`, and a boolean flagging whether 543s (True) or not (False) it is in a form suitable for calculation. False is 543s always returned for strings and `StarList` objects.""" 543s try: 543s s,v = self.block[itemname.lower()] 543s except KeyError: 543s > raise KeyError('Itemname %s not in datablock' % itemname) 543s E KeyError: 'Itemname _axis.vector_convention2 not in datablock' 543s 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 543s 543s During handling of the above exception, another exception occurred: 543s 543s self = 543s 543s def testTextFilter(self): 543s """Test construction of a block that is filtered using a text string""" 543s start_data = self.pullbacksetup() 543s > q = start_data['_detector_axis.id'] 543s 543s TestPyCIFRW.py:1976: 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 543s cat_result = self.construct_category(the_category,cifdata,store_value=True) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1697: in construct_category 543s final_results.update(self.duplicate_datanames(cifdata,cats[0],category,key_vals = final_results[fullnewids[0]],skip_names=newids)) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1792: in duplicate_datanames 543s all_data_vals = cifdata[full_from_name] 543s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 543s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 543s result = in_this_func(*args,**kwargs) 543s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 543s result = pyfunc(cifdata) 543s :17: in pyfunc 543s ??? 543s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 543s 543s __w0 = [1.0, 0.0, 0.0] 543s 543s > ??? 543s E NameError: name 'drel_runtime' is not defined 543s 543s :14: NameError 543s ----------------------------- Captured stdout call ----------------------------- 543s CIF_CORE3.0.06 is a DDLm dictionary 543s Import mode All applied to following frames 543s ['_atom_site.cartn_x', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_cell.length_b_su', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_h', '_display_colour.hue', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.site_symmetry_2', '_geom_hbond.atom_site_label_h', '_atom_type.atomic_number', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_23', '_cell.angle_beta_su', '_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_chi', '_geom_angle.atom_site_label_3', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_31', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.b_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_model_site.symop', '_geom_torsion.atom_site_label_3', '_geom_bond.atom_site_label_1', '_cell.angle_gamma', '_reflns.limit_l_min', '_cell.length_c_su', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_geom_hbond.site_symmetry_h', '_diffrn_refln.angle_psi', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_cell.angle_gamma_su', '_space_group.name_h-m_ref', '_atom_site_aniso.u_13', '_reflns.limit_l_max', '_display_colour.red', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_k', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_total', '_diffrn_standard_refln.index_l', '_refln.index_k', '_geom_bond.atom_site_label_2', '_atom_sites_fract_transform.mat_31', '_display_colour.green', '_geom_torsion.site_symmetry_4', '_atom_type_scat.dispersion_imag_cu', '_atom_site.fract_y_su', '_diffrn_orient_matrix.ub_22', '_atom_type.display_colour', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_33', '_geom_torsion.site_symmetry_3', '_cell.length_b', '_atom_site.fract_x_su', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_atom_site.label_component_2', '_atom_type_scat.cromer_mann_b1', '_atom_sites_fract_transform.mat_21', '_atom_sites_fract_transform.vec_3', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_0', '_atom_site.fract_y', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22_su', '_atom_sites_cartn_transform.mat_11', '_geom_angle.site_symmetry_1', '_cell.length_a_su', '_cell_measurement_refln.index_l', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_sites_fract_transform.mat_12', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_33', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_11_su', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_a4', '_exptl_crystal_appearance.hue', '_atom_site.fract_z', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_c', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_phi', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns.limit_k_min', '_atom_type.radius_bond', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22_su', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_23_su', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_max', '_cell.length_c', '_cell_measurement_refln.index_k', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_bg_2', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_site.fract_x', '_atom_site_aniso.b_33', '_atom_site.label_component_3', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_12', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha', '_atom_site.label', '_diffrn_refln.counts_net', '_diffrn_orient_refln.index_h', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_1', '_diffrn_refln.angle_omega', '_geom_hbond.site_symmetry_a', '_diffrn_orient_matrix.ub_13', '_diffrn_orient_matrix.ub_32', '_atom_type.atomic_mass', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_sites_cartn_transform.mat_13', '_atom_sites_cartn_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_refln.index_h', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_atom_site.label_component_5', '_exptl_crystal_face.diffr_kappa', '_atom_site.fract_z_su', '_atom_sites_fract_transform.vec_1', '_atom_site.cartn_z', '_geom_angle.site_symmetry_3', '_exptl_crystal_face.index_l', '_space_group.name_schoenflies', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_1', '_geom_hbond.atom_site_label_a', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_chi', '_geom_angle.site_symmetry_2', '_exptl_crystal_face.index_h', '_atom_site.cartn_y_su', '_cell_measurement_refln.index_h', '_display_colour.blue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_23', '_cell.length_a', '_diffrn_refln.counts_bg_1', '_diffrn_reflns_transf_matrix.11'] 543s TEMPL_ATTR1.4.08 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 543s COM_VAL1.4.05 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:[] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{} 543s Added file:///tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 543s Loopable cats:['diffrn_scale_group', 'model_site', 'geom_bond', 'audit_author', 'geom_hbond', 'atom_type', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'publ_body', 'chemical_conn_atom', 'publ_author', 'atom_type_scat', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'space_group_generator', 'reflns_class', 'diffrn_orient_refln', 'publ_contact_author', 'citation_editor', 'citation_author', 'journal_index', 'geom_torsion', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'valence_param', 'diffrn_refln', 'refine_ls_class', 'chemical_conn_bond', 'citation', 'atom_site', 'cell_measurement_refln', 'refln', 'audit_link', 'geom_contact', 'display_colour', 'geom_angle', 'reflns_scale', 'space_group_wyckoff', 'reflns_shell'] 543s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 543s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B']} 543s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_author': [['_publ_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'reflns_class': [['_reflns_class.code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]} 543s Doing full dictionary initialisation 543s Target id: _atom_sites_cartn_transform.matrix 543s Target id: model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 543s atomlist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 543s 543s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 543s 543s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 543s 543s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 543s 543s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 543s 543s 543s molelist = list() 543s dmin = ciffile['_geom.bond_distance_min'] 543s m = 0 543s n = 0 543s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 543s if m1!=0: 543s continue 543s 543s m = drel_runtime.aug_add(m,1) 543s 543s n = drel_runtime.aug_add(n,1) 543s 543s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 543s 543s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 543s 543s while True: 543s connect = "no" 543s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 543s if m2!=m: 543s continue 543s 543s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 543s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range2: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 543s bxyz,tran = Closest( axyz,a2,ciffile) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 543s 543s if d>dmin and d %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 543s 543s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s Target id: _cell.reciprocal_vector_a 543s Found explicit loop category alias: c for cell 543s Target id: _space_group_symop.r 543s Target id: _atom_sites_cartn_transform.mat_22 543s Target id: _atom_sites_fract_transform.matrix 543s Found explicit loop category alias: a for atom_sites_fract_transform 543s Target id: _cell.reciprocal_angle_gamma 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_calc 543s Target id: atom_type 543s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 543s typelist = list() 543s __pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_13_su', '_atom_site.label_component_3', '_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.occupancy', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site.Cartn_xyz', '_atom_site.calc_flag', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12_su', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_11', '_atom_site.Cartn_z_su', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.constraints', '_atom_site.U_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_6', '_atom_site_aniso.B_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.label_component_1', '_atom_site.Cartn_y', '_atom_site.label_component_2', '_atom_site.U_equiv_geom_mean', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.U_11_su', '_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site.label_component_4', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_13'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_atom_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 543s if type not in typelist: 543s typelist = drel_runtime.aug_append(typelist,type) 543s 543s 543s 543s for type in copy(typelist): 543s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 543s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 543s 543s 543s 543s Target id: _cell.vector_b 543s Target id: _model_site.cartn_xyz 543s Found explicit loop category alias: m for model_site 543s Target id: _reflns_shell.d_res_limits 543s Found explicit loop category alias: s for reflns_shell 543s Target id: _refln.f_squared_calc 543s Target id: _model_site.adp_matrix_beta 543s Found explicit loop category alias: m for model_site 543s Set sub_subject to atom_site 543s Set sub_subject to space_group_symop 543s Target id: _diffrn_orient_refln.hkl 543s Found explicit loop category alias: a for diffrn_orient_refln 543s Target id: _atom_type_scat.hi_ang_fox_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.vector_c 543s Target id: _atom_type_scat.cromer_mann_coeffs 543s Found explicit loop category alias: t for atom_type_scat 543s Target id: _cell.orthogonal_matrix 543s Found explicit loop category alias: c for cell 543s Target id: _refln.f_meas 543s Target id: _space_group_symop.id 543s Target id: _refln.d_spacing 543s Target id: _space_group_symop.seitz_matrix 543s Target id: _cell.reciprocal_vector_b 543s Found explicit loop category alias: c for cell 543s Target id: _geom_hbond.distance_ha 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _diffrn_reflns.limit_max 543s Found explicit loop category alias: t for diffrn_reflns 543s Target id: _cell.reciprocal_angle_beta 543s Found explicit loop category alias: c for cell 543s Target id: _space_group.multiplicity 543s Target id: _geom_hbond.angle_dha 543s Found explicit loop category alias: a for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.phase_calc 543s Target id: _atom_sites_cartn_transform.vector 543s Target id: _atom_site.tensor_beta 543s Found explicit loop category alias: a for atom_site 543s Target id: _geom_contact.distance 543s Found explicit loop category alias: c for geom_contact 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _exptl_crystal.colour 543s Target id: _refln.a_meas 543s Target id: _atom_sites_cartn_transform.mat_11 543s Target id: _space_group.crystal_system 543s Target id: _model_site.fract_xyz 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.f_squared_meas 543s Target id: _model_site.adp_eigen_system 543s Target id: _atom_site.cartn_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_type_scat.dispersion_imag 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.reciprocal_metric_tensor 543s Found explicit loop category alias: c for cell 543s Target id: _cell.reciprocal_length_c 543s Target id: _geom_bond.distance 543s Found explicit loop category alias: b for geom_bond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _atom_sites_cartn_transform.mat_32 543s Target id: _cell.reciprocal_angle_alpha 543s Found explicit loop category alias: c for cell 543s Target id: _exptl_crystal.density_diffrn 543s Target id: _cell.reciprocal_length_b 543s Target id: _diffrn_standard_refln.hkl 543s Found explicit loop category alias: d for diffrn_standard_refln 543s Target id: _atom_site.type_symbol 543s Target id: _cell_measurement_refln.hkl 543s Found explicit loop category alias: c for cell_measurement_refln 543s Target id: _atom_sites_cartn_transform.mat_33 543s Target id: geom_torsion 543s Syntax error at position 1410, line 171822 token =, value = 543s Surrounding text: .atom_site_label_1 = m1.label 543s .atom_site_label_2 *= m2.label 543s .atom_site_label_3 = m3.label 543s 543s Syntax error in method for geom_torsion; leaving as is 543s ("", 'SyntaxError()') 543s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 543s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 543s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 543s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 543s tok = call_errorfunc(self.errorfunc, errtoken, self) 543s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 543s r = errorfunc(token) 543s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 543s raise SyntaxError 543s None 543s Target id: _cell.reciprocal_vector_c 543s Found explicit loop category alias: c for cell 543s Target id: _atom_type.radius_contact 543s Target id: _refln.b_calc 543s Target id: _atom_sites_cartn_transform.mat_31 543s Target id: _refln.f_squared_meas_su 543s Target id: _atom_sites_cartn_transform.mat_21 543s Target id: _atom_type.key 543s Target id: _refine_diff.density_rms 543s Target id: _atom_type.number_in_cell 543s Found explicit loop category alias: t for atom_type 543s Target id: _cell.vector_a 543s Target id: _exptl_crystal_face.hkl 543s Found explicit loop category alias: f for exptl_crystal_face 543s Target id: _refine_diff.density_min 543s Target id: _geom_hbond.distance_da 543s Found explicit loop category alias: g for geom_hbond 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_site 543s Target id: _refln.b_meas 543s Target id: _refln.sin_theta_over_lambda 543s Found explicit loop category alias: r for refln 543s Target id: _atom_site_aniso.matrix_u 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _space_group_symop.rt 543s Target id: _refln.f_complex 543s Found explicit loop category alias: r for refln 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type_scat 543s Target id: _refln.f_meas_su 543s Target id: _reflns.limit_max 543s Found explicit loop category alias: t for reflns 543s Target id: _refln.hkl 543s Found explicit loop category alias: r for refln 543s Target id: _diffrn_orient_matrix.ubij 543s Found explicit loop category alias: o for diffrn_orient_matrix 543s Target id: _refine_ls.r_factor_all 543s Target id: _refine_diff.density_max 543s Target id: _atom_sites_cartn_transform.mat_13 543s Target id: _atom_type_scat.dispersion_real 543s Found explicit loop category alias: q for atom_type_scat 543s Target id: _cell.volume 543s Found explicit loop category alias: c for cell 543s Target id: _atom_site.site_symmetry_multiplicity 543s Found explicit loop category alias: a for atom_site 543s Target id: _diffrn_refln.hkl 543s Found explicit loop category alias: a for diffrn_refln 543s Target id: _cell.reciprocal_length_a 543s Target id: _atom_site.fract_xyz 543s Found explicit loop category alias: a for atom_site 543s Target id: _atom_sites_cartn_transform.mat_12 543s Target id: _model_site.type_symbol 543s Target id: _cell.atomic_mass 543s Target id: _refln.form_factor_table 543s Found explicit loop category alias: r for refln 543s Target id: geom_contact 543s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 543s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_model_site.symop"][__pi2]!='1_555': 543s continue 543s 543s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 543s 543s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 543s 543s label = ciffile["_model_site.label"][__pi2] 543s 543s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.operation_description'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_space_group_symop.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for ns in __loop_range3: 543s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 543s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 543s tran = list( StarList([i,j,k])) 543s bxyz = drel_runtime.drel_add(axyz,tran) 543s 543s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 543s 543s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 543s 543s if dradc: 543s continue 543s 543s 543s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 543s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 543s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 543s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _refln.intensity_calc 543s Target id: geom_angle 543s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 543s dmin = ciffile['_geom.bond_distance_min'] 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for i in __loop_range1: 543s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for j in __loop_range2: 543s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 543s continue 543s 543s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d1 = numpy.linalg.norm( v1) 543s 543s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 543s continue 543s 543s 543s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 543s 543s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.label', '_model_site.fract_xyz', '_model_site.index', '_model_site.type_symbol'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_model_site.label'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s __loop_range3 = [a for a in __loop_range3 if a > j] 543s for k in __loop_range3: 543s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 543s continue 543s 543s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 543s 543s d2 = numpy.linalg.norm( v2) 543s 543s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 543s continue 543s 543s 543s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 543s 543s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 543s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 543s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 543s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 543s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 543s 543s 543s 543s 543s 543s 543s 543s 543s Target id: _atom_site_aniso.matrix_b 543s Found explicit loop category alias: a for atom_site_aniso 543s Target id: _cell.convert_uiso_to_uij 543s Found explicit loop category alias: c for cell 543s Target id: _model_site.radius_contact 543s Found explicit loop category alias: m for model_site 543s Found category used as item tag: subscribing 543s Set sub_subject to atom_type 543s Target id: _reflns.limit_min 543s Found explicit loop category alias: t for reflns 543s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 543s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 543s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 543s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 543s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 543s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 543s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 543s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 543s def SymKey (s,ciffile): 543s if s=='.': 543s n = 1 543s 543s else: 543s n = int( s[0]) 543s 543s SymKey = n 543s 543s 543s return SymKey 543s 543s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 543s def SymLat (s,ciffile): 543s if s[0]==' ': 543s v = StarList([5,5,5]) 543s 543s else: 543s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 543s 543s SymLat = numpy.subtract(v,5) 543s 543s 543s return SymLat 543s 543s Set sub_subject to space_group_symop 543s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 543s def SymEquiv (c,x,ciffile): 543s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 543s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 543s 543s 543s return SymEquiv 543s 543s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 543s def Symop (n,t,ciffile): 543s d = drel_runtime.drel_add(t,5) 543s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 543s 543s 543s return Symop 543s 543s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 543s def Closest (v,w,ciffile): 543s d = numpy.subtract(v,w) 543s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 543s 543s Closest = list( [drel_runtime.drel_add(v,t),t]) 543s 543s 543s return Closest 543s 543s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 543s def SeitzFromJones (j,ciffile): 543s joneschrs = "123456xyz/,+- " 543s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 543s 543s axis = 0 543s 543s sign = 1 543s 543s inum = 0 543s 543s for i in range(0,numpy.subtract(len( j),1)+1,1): 543s c = j[i] 543s if c not in joneschrs: 543s print( 'illegal char in symmetry xyz') 543s 543s 543s if c==' ': 543s continue 543s 543s 543s if c==',': 543s axis = drel_runtime.aug_add(axis,1) 543s inum = 0 543s 543s sign = 1 543s 543s 543s elif c=='+': 543s sign = drel_runtime.drel_dot(+1,1) 543s 543s elif c=='-': 543s sign = drel_runtime.drel_dot(-1,1) 543s 543s elif c=='x': 543s s[axis,0] = sign 543s 543s elif c=='y': 543s s[axis,1] = sign 543s 543s elif c=='z': 543s s[axis,2] = sign 543s 543s else: 543s if inum==0: 543s m = int( c) 543s 543s if inum==1 and c!='/': 543s print( 'illegal num in symmetry xyz') 543s 543s 543s if inum==2: 543s n = int( c) 543s if n==5: 543s print( 'illegal translation in symmetry xyz') 543s 543s 543s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 543s 543s sign = 1 543s 543s 543s 543s inum = drel_runtime.aug_add(inum,1) 543s 543s 543s 543s 543s 543s SeitzFromJones = s 543s 543s 543s return SeitzFromJones 543s 543s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 543s def AtomType (s,ciffile): 543s m = len( s) 543s n = 1 543s 543s if m>1 and s[1] not in '0123456789': 543s n = 2 543s 543s 543s if m>2 and s[2] in '+-': 543s n = 3 543s 543s 543s if m>3 and s[3] in '+-': 543s n = 4 543s 543s 543s AtomType = s[0:n] 543s 543s 543s return AtomType 543s 543s demo_dic0.1.1 is a DDLm dictionary 543s Import mode All applied to following frames 543s [] 543s Loopable cats:['array_structure_list_section', 'diffrn_scan_simple', 'array_element_size', 'diffrn_scan_frame', 'diffrn_radiation', 'full_frame', 'scan_array_data', 'diffrn_scan_frame_monitor', 'diffrn_detector_element', 'array_intensities', 'array_structure', 'diffrn_scan_axis', 'axis', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic_element', 'diffrn_detector_axis', 'diffrn_detector', 'simple_data_axis', 'array_structure_list_axis', 'diffrn_refln', 'diffrn_scan', 'array_data', 'simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_measurement', 'detector_axis', 'goniometer_axis', 'array_structure_list', 'diffrn_measurement_axis', 'diffrn_data_frame', 'diffrn_detector_monolithic', 'diffrn_scan_frame_axis'] 543s Expansion list:{} 543s Expansion cat/obj values: {} 543s Keys for categories{'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'full_frame': [['_full_frame.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_data': [['_array_data.binary_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'detector_axis': [['_detector_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 543s Doing full dictionary initialisation 543s Target id: _diffrn_data_frame.key 543s Found explicit loop category alias: ddf for diffrn_data_frame 543s Target id: _axis.vector_convention2 543s Target id: _diffrn_scan.number_of_detectors 543s Target id: _diffrn_scan_axis.key 543s Target id: diffrn_scan_frame 543s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 543s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 543s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 543s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 543s 543s 543s 543s Target id: scan_array_data 543s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 543s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 543s 543s 543s 543s Target id: _axis.vector[3] 543s Target id: _simple_array_axis.vector_convention2 543s Found explicit loop category alias: saa for simple_array_axis 543s Target id: _axis.vector[2] 543s Target id: _diffrn_scan_simple_frames.id 543s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 543s Target id: _simple_array_axis.offset_convention2 543s Found explicit loop category alias: saa for simple_array_axis 543s Target id: _full_frame.id 543s Target id: _full_frame.frame_id 543s Target id: _diffrn_scan_simple.axis_id 543s Found explicit loop category alias: dss for diffrn_scan_simple 543s Target id: simple_data_axis 543s Set sub_subject to diffrn_scan 543s Set sub_subject to full_frame 543s Set sub_subject to diffrn_scan_simple 543s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 543s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_scan_array_data.scan_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 543s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 543s 543s frame_key = StarList([scan_id,one_frame_id]) 543s 543s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 543s 543s maxprec = 0 543s 543s __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.precedence', '_array_structure_list.axis_set_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list.array_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 543s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 543s precedence = ciffile["_array_structure_list.precedence"][__pi2] 543s 543s maxprec = max( StarList([maxprec,precedence])) 543s 543s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range3 = range(len(ciffile[__pycitems[0]])) 543s for __pi3 in __loop_range3: 543s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 543s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 543s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 543s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 543s 543s 543s 543s 543s 543s 543s 543s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 543s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 543s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 543s 543s 543s 543s 543s Target id: _diffrn_data_frame.detector_element_key 543s Target id: _diffrn_detector_monolithic_element.key 543s Target id: _diffrn_detector_element.key 543s Target id: _diffrn_scan_frame.key 543s Target id: array_data 543s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 543s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 543s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 543s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 543s 543s 543s 543s 543s Target id: simple_array_axis 543s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 543s seen_sets = list() 543s seen_axes = list() 543s coupled_sets = list() 543s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 543s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 543s 543s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 543s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 543s 543s else: 543s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 543s 543s 543s 543s coupled_axes = list() 543s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 543s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 543s 543s 543s __pyallitems = {'_axis.rotation', '_axis.key', '_axis.vector[2]', '_axis.vector', '_axis.system', '_axis.depends_on', '_axis.vector[1]', '_axis.id', '_axis.vector_convention2', '_axis.vector[3]', '_axis.offset[3]', '_axis.equipment_component', '_axis.rotation_axis', '_axis.type', '_axis.offset_convention2', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset', '_axis.equipment'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_axis.id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range2 = range(len(ciffile[__pycitems[0]])) 543s for __pi2 in __loop_range2: 543s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 543s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 543s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 543s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 543s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 543s 543s 543s 543s 543s Target id: diffrn_scan_simple_frames 543s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 543s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 543s print('names in cat = %s' % repr(__pyallitems)) 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('names in cat -> %s' % repr(__pycitems)) 543s if len(__pycitems)==0: 543s __pydummy = ciffile['_scan_array_data.scan_id'] 543s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 543s print('After category creation, names in cat ->' + repr(__pycitems)) 543s 543s __loop_range1 = range(len(ciffile[__pycitems[0]])) 543s for __pi1 in __loop_range1: 543s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 543s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 543s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 543s 543s 543s 543s 543s Target id: _array_structure_list.id 543s Target id: _axis.offset_convention2 543s Target id: _axis.vector[1] 543s Target id: _axis.offset 543s Target id: _axis.key 543s Target id: _axis.vector 543s Target id: _scan_array_data.array_data 543s Found explicit loop category alias: sad for scan_array_data 543s Set sub_subject to diffrn_scan 543s Set sub_subject to diffrn_scan_frame 543s Set sub_subject to full_frame 543s Set sub_subject to array_data 543s Target id: _diffrn_detector.number_of_elements 543s Found explicit loop category alias: dd for diffrn_detector 543s Target id: _full_frame.scan_id 543s Target id: _diffrn_scan.frame_id_start 543s Found explicit loop category alias: ds for diffrn_scan 543s Target id: _diffrn_scan.number_of_scanned_axes 543s Found explicit loop category alias: ds for diffrn_scan 543s Target id: _array_structure_list_axis.id 543s All recursive calls will set allow_defaults to False 543s Recursion watch: call stack: ['_detector_axis.id'] 543s Aliases for _detector_axis.id: [] 543s **Now constructing category detector_axis using DDLm attributes** 543s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 543s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 543s Aliases for _axis.key: [] 543s Executing function for _axis.key: 543s _axis.id: is_value False provide_value True value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 543s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 543s Function passed variables 'goniometer_phi' 'goniometer' 543s Can't import numerical python, this method may not work 543s Function passed variables 'source' 'source' 543s Can't import numerical python, this method may not work 543s Function passed variables 'gravity' 'gravity' 543s Can't import numerical python, this method may not work 543s Function passed variables 'detector_z' 'detector' 543s Can't import numerical python, this method may not work 543s Function passed variables 'detector_y' 'detector' 543s Can't import numerical python, this method may not work 543s Function passed variables 'detector_x' 'detector' 543s Can't import numerical python, this method may not work 543s Function passed variables 'detector_pitch' 'detector' 543s Can't import numerical python, this method may not work 543s Function passed variables 'element_x' 'detector' 543s Can't import numerical python, this method may not work 543s Function passed variables 'element_y' 'detector' 543s Can't import numerical python, this method may not work 543s Adding _axis.key, found pre-existing names: ['_axis.offset[3]', '_axis.vector[3]', '_axis.type', '_axis.id', '_axis.vector[2]', '_axis.depends_on', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[1]'] 543s _axis.offset[3]: is_value False provide_value False value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 543s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 543s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 543s Set _axis.key to derived value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 543s Source dataname set: {'vector_1', 'equipment', 'equipment_component', 'key', 'vector', 'system', 'vector_convention2', 'vector_3', 'id', 'type', 'rotation_axis', 'offset_convention2', 'depends_on', 'vector_2', 'offset_2', 'offset', 'offset_1', 'offset_3', 'rotation'} 543s Target dataname set: {'vector', 'id', 'offset', 'type', 'vector_convention2'} 543s Projecting through following datanames from axis to detector_axis{'vector', 'offset', 'type', 'vector_convention2'} 543s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 543s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 543s Aliases for _axis.vector: [] 543s Executing function for _axis.vector: 543s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 543s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 543s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 543s Function passed variables 1.0 0.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 0.0 1.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 -1.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 0.0 -1.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 1.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 1.0 0.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 1.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 1.0 0.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 1.0 0.0 543s Can't import numerical python, this method may not work 543s Adding _axis.vector, found pre-existing names: ['_axis.offset[3]', '_axis.vector[3]', '_axis.type', '_axis.id', '_axis.vector[2]', '_axis.depends_on', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[1]', '_axis.key'] 543s _axis.offset[3]: is_value False provide_value False value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 543s _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 543s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 543s Set _axis.vector to derived value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 543s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 543s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 543s Aliases for _axis.offset: [] 543s Executing function for _axis.offset: 543s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 543s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 543s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 543s Function passed variables 0.0 0.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 0.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 0.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 0.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 0.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 0.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 0.0 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables -105.108 107.865 0.0 543s Can't import numerical python, this method may not work 543s Function passed variables 0.0 0.0 0.0 543s Can't import numerical python, this method may not work 543s Adding _axis.offset, found pre-existing names: ['_axis.offset[3]', '_axis.vector[3]', '_axis.type', '_axis.id', '_axis.vector[2]', '_axis.depends_on', '_axis.equipment', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[1]', '_axis.key', '_axis.vector'] 543s _axis.offset[3]: is_value False provide_value False value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 543s _axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 543s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 543s Set _axis.offset to derived value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 543s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 543s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 543s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 543s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 543s Aliases for _axis.vector_convention2: [] 543s Executing function for _axis.vector_convention2: 543s _axis.vector: is_value False provide_value True value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 543s Function passed variables [1.0, 0.0, 0.0] 543s Can't import numerical python, this method may not work 543s =========================== short test summary info ============================ 543s FAILED TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness - ImportError:... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut - AttributeErro... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testBadBeginning - AttributeError: ... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame - AttributeError:... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testDupName - AttributeError: 'Scan... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testEmptyDict - AttributeError: 'Sc... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut - AttributeErr... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testFirstBlock - AttributeError: 'S... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testGetLoopData - AttributeError: '... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testItemChange - AttributeError: 'S... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut - AttributeErro... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut - AttributeError:... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut - AttributeErro... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testNumberInOut - AttributeError: '... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead - AttributeError... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol - AttributeError... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace - AttributeError... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter - AttributeError... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testStringInOut - AttributeError: '... 543s FAILED TestPyCIFRW.py::FileWriteTestCase::testWrongLoop - AttributeError: 'Sc... 543s FAILED TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray - ImportError: Err... 543s FAILED TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop - ImportError: Erro... 543s FAILED TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion - AssertionErr... 543s FAILED TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias - NameError: name 'd... 543s FAILED TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod - NameError: name ... 543s FAILED TestPyCIFRW.py::DicEvalTestCase::testCellVolume - NameError: name 'dre... 543s FAILED TestPyCIFRW.py::DicEvalTestCase::testDensity - UnboundLocalError: cann... 543s FAILED TestPyCIFRW.py::DicEvalTestCase::testEigenSystem - ValueError: No key ... 543s FAILED TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias - NameError: name '... 543s FAILED TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter - NameError: n... 543s FAILED TestPyCIFRW.py::DicStructureTestCase::testMultiPullback - NameError: n... 543s FAILED TestPyCIFRW.py::DicStructureTestCase::testPullBack - NameError: name '... 543s FAILED TestPyCIFRW.py::DicStructureTestCase::testTextFilter - NameError: name... 543s ======= 33 failed, 146 passed, 1 skipped, 2 xfailed in 107.64s (0:01:47) ======= 543s ============================= test session starts ============================== 543s platform linux -- Python 3.12.7, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.12 543s cachedir: .pytest_cache 543s rootdir: /tmp/autopkgtest.QyEU2a/autopkgtest_tmp/build 543s plugins: typeguard-4.4.1 543s collecting ... collected 182 items 543s 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 543s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 543s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 543s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 543s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 543s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 543s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 543s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 543s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 543s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 543s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 543s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 543s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 543s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 543s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 543s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 543s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 543s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 543s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 544s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 544s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 544s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 544s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 544s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 544s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 544s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 544s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 544s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 544s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 544s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 544s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 544s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 544s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 544s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 544s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 544s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 544s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 544s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 544s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 544s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 544s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 544s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 544s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 544s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 544s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 544s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 544s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 544s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 544s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 544s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 544s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 544s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 544s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 544s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 544s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 544s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 544s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 544s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 544s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 544s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 544s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 544s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 544s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 544s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 544s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 544s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 544s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 544s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 544s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 544s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 544s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 544s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 544s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 544s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 544s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 544s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 544s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 544s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 544s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 544s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 544s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 544s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 544s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 544s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 544s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 544s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 544s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 544s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 544s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 544s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 544s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 544s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 544s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 544s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 544s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 548s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 554s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 558s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 558s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 558s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 558s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 558s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 558s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 558s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 559s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 559s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 559s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 559s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 559s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 559s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 559s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 559s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 560s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 560s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 560s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 560s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 560s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 560s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 560s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 560s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 560s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 560s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 561s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 561s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 562s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 562s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 563s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 563s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 564s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 565s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 565s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 566s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 566s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 567s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 567s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 568s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 568s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 569s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 569s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 571s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 576s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 578s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 581s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 583s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 586s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 590s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 592s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 596s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 598s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 601s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 603s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 606s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 606s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 608s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 611s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 614s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 617s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 619s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 622s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 624s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 627s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 630s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 633s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 636s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 639s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 642s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 644s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 647s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 647s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 647s 647s =============================== warnings summary =============================== 647s TestPyCIFRW.py: 18 warnings 647s :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 647s 647s TestPyCIFRW.py: 10196 warnings 647s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 647s return numpy.matrix(input_arg),True 647s 647s TestPyCIFRW.py: 4975 warnings 647s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:70: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 647s return matrix(data, dtype=dtype, copy=False) 647s 647s TestPyCIFRW.py: 20 warnings 647s :3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 647s 647s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 647s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 103.97s (0:01:43) ===== 648s pybuild-autopkgtest: error: pybuild --autopkgtest --test-pytest -i python{version} -p "3.13 3.12" returned exit code 13 648s make: *** [/tmp/O3hFLkipXA/run:4: pybuild-autopkgtest] Error 25 648s pybuild-autopkgtest: error: /tmp/O3hFLkipXA/run pybuild-autopkgtest returned exit code 2 648s autopkgtest [19:35:49]: test pybuild-autopkgtest: -----------------------] 654s autopkgtest [19:35:54]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 654s pybuild-autopkgtest FAIL non-zero exit status 25 658s autopkgtest [19:35:59]: @@@@@@@@@@@@@@@@@@@@ summary 658s command1 PASS 658s pybuild-autopkgtest FAIL non-zero exit status 25